Showing 1–19 of 19 results for author: Cui, Q

Data-Driven Discovery of Unconventional Antiferromagnets

Authors: Qirui Cui, Chenxu Liu, Anna Delin, Kaiyou Wang

Abstract: Unconventional antiferromagnets combine zero net magnetization with spin-split electronic bands, offering a distinct, important platform for spintronics. Their discovery, however, has so far depended largely on case-by-case studies and on a limited number of compounds with experimentally resolved magnetic structures. Here, we overcome these bottlenecks by resolving magnetic ground states across a… ▽ More Unconventional antiferromagnets combine zero net magnetization with spin-split electronic bands, offering a distinct, important platform for spintronics. Their discovery, however, has so far depended largely on case-by-case studies and on a limited number of compounds with experimentally resolved magnetic structures. Here, we overcome these bottlenecks by resolving magnetic ground states across a broad materials database. We narrow down 37163 magnets from the Materials Project to 189 collinear antiferromagnets by combining physics-informed prescreening, high-throughput exchange calculations and Luttinger-Tisza analysis. Among these, symmetry analysis identifies 36 altermagnets and 11 Luttinger-compensated ferrimagnets (LCFs), including 22 altermagnets and 9 LCFs that have not been reported previously. The identified unconventional antiferromagnets can support nonrelativistic spin Hall effects and doping-tunable spin transport with switchable polarization and giant anisotropy. Our framework converts broad structural databases into a curated, symmetry-classified set of experimentally testable compensated spin-split magnets, establishing a scalable route for the efficient discovery of functional antiferromagnets. △ Less

Submitted 29 May, 2026; originally announced June 2026.

Comments: 22 pages, 3 figures

Profound impacts of interlayer interactions in bilayer altermagnetic V2S2O

Authors: Siqi Xu, Qilong Cui, Shaowen Xu, Xianbo Chenwei, Jiahao Zhang, Ruixue Li, Yuan Li, Gaofeng Xu, Fanhao Jia

Abstract: Two-dimensional altermagnets exhibit exceptional potential for low-power spintronics via nonrelativistic spin splitting and zero net magnetization. Here, we systematically investigate the influence of interlayer interactions on the electronic, magnetic and quantum transport properties of bilayer vanadium oxysulfide (V2S2O), a prototypical layered altermagnet, using DFT and NEGF calculations. Our r… ▽ More Two-dimensional altermagnets exhibit exceptional potential for low-power spintronics via nonrelativistic spin splitting and zero net magnetization. Here, we systematically investigate the influence of interlayer interactions on the electronic, magnetic and quantum transport properties of bilayer vanadium oxysulfide (V2S2O), a prototypical layered altermagnet, using DFT and NEGF calculations. Our results reveal that interlayer interactions predominantly modulate the p-orbital derived top valence bands, inducing a profound competitive valence band maximum position between Gamma-point pz and X/Y-point pxy orbitals, with an energy difference as small as 9 meV. Furthermore, interlayer interactions suppress the piezomagnetic effect and impose additional requirements on the type of strain for the bilayer system, compared to its monolayer counterpart. Out-of-plane external electric fields effectively weaken interlayer coupling by enlarging the energy difference of Gamma/X-Y top valence bands to 170 meV. Quantum transport simulations on a bilayer Au/V2S2O/Au two-probe device demonstrate the presence of pronounced spin current. Interlayer interactions reduce the transmission spin polarization from nearly 100% (monolayer) to 60% (bilayer) for energies above the Fermi level. Notably, gate-voltage modulation exhibits significant asymmetry in controlling charge-to-spin current conversion efficiency, originating from the out-of-plane symmetry breaking induced by the electrode geometry. Specifically, a positive gate voltage markedly enhances the contribution of the bottom layer to the overall spin polarization, while a negative gate voltage induces a marginal reduction of transmission spin polarization, attributed to the inherently weak polarization contribution of the bottom layer. These findings provide essential insights for the design and optimization of multilayer altermagnetic spintronics. △ Less

Submitted 24 March, 2026; originally announced March 2026.

Commissioning and Full Realization of the PLASEN System at BRIF

Authors: W. C. Mei, H. R. Hu, Y. F. Guo, Z. Yan, X. F. Yang, S. J. Chen, D. Y. Chen, Y. P. Lin, Y. S. Liu, C. Zhang, Y. P. Jing, T. X. Gao, X. Shen, Y. Y. Jia, Y. T. Lin, H. X. Zhang, S. W. Bai, B. Tang, X. Ma, G. F. Song, S. Ye, M. Y. Lu, J. Y. Dong, B. K. Dong, J. H. Lv , et al. (15 additional authors not shown)

Abstract: A PLASEN (Precision LAser Spectroscopy for Exotic Nuclei) system, consisting of a compact radio-frequency quadrupole cooler-buncher (RFQ-cb) and a collinear resonance ionization spectroscopy setup, has now been fully commissioned with radioactive ion beams at the Beijing Radioactive Ion-beam Facility (BRIF). Using both stable and radioactive Rb ion beams from BRIF, we demonstrated that the large b… ▽ More A PLASEN (Precision LAser Spectroscopy for Exotic Nuclei) system, consisting of a compact radio-frequency quadrupole cooler-buncher (RFQ-cb) and a collinear resonance ionization spectroscopy setup, has now been fully commissioned with radioactive ion beams at the Beijing Radioactive Ion-beam Facility (BRIF). Using both stable and radioactive Rb ion beams from BRIF, we demonstrated that the large beam energy spread observed at BRIF has been successfully handled by employing the RFQ-cb, enabling the delivery of high-quality bunched radioactive ion beams for collinear resonance ionization spectroscopy experiments. Under these conditions, we performed laser spectroscopy of exotic nuclei, achieving high resolution (about 100 MHz spectral linewidth) and high sensitivity (up to 1:200 efficiency). This fully operational PLASEN system will serve as a state-of-the-art experimental platform at BRIF for research in multiple fields such as nuclear, atomic and molecular physics. △ Less

Submitted 4 March, 2026; originally announced March 2026.

Journal ref: Phys. Rev. Research 8, 023286 (2026)

High-Rank Irreducible Cartesian Tensor Decomposition and Bases of Equivariant Spaces

Authors: Shihao Shao, Yikang Li, Zhouchen Lin, Qinghua Cui

Abstract: Irreducible Cartesian tensors (ICTs) play a crucial role in the design of equivariant graph neural networks, as well as in theoretical chemistry and chemical physics. Meanwhile, the design space of available linear operations on tensors that preserve symmetry presents a significant challenge. The ICT decomposition and a basis of this equivariant space are difficult to obtain for high-rank tensors.… ▽ More Irreducible Cartesian tensors (ICTs) play a crucial role in the design of equivariant graph neural networks, as well as in theoretical chemistry and chemical physics. Meanwhile, the design space of available linear operations on tensors that preserve symmetry presents a significant challenge. The ICT decomposition and a basis of this equivariant space are difficult to obtain for high-rank tensors. After decades of research, Bonvicini (2024) has recently achieved an explicit ICT decomposition for $n=5$ with factorial time/space complexity. In this work we, for the first time, obtain decomposition matrices for ICTs up to rank $n=9$ with reduced and affordable complexity, by constructing what we call path matrices. The path matrices are obtained via performing chain-like contractions with Clebsch-Gordan matrices following the parentage scheme. We prove and leverage that the concatenation of path matrices is an orthonormal change-of-basis matrix between the Cartesian tensor product space and the spherical direct sum spaces. Furthermore, we identify a complete orthogonal basis for the equivariant space, rather than a spanning set (Pearce-Crump, 2023b), through this path matrices technique. Our method avoids the RREF algorithm and maintains a fully analytical derivation of each ICT decomposition matrix, thereby significantly improving the algorithm's speed to obtain arbitrary rank orthogonal ICT decomposition matrices and orthogonal equivariant bases. We further extend our result to the arbitrary tensor product and direct sum spaces, enabling free design between different spaces while keeping symmetry. The Python code is available at https://github.com/ShihaoShao-GH/ICT-decomposition-and-equivariant-bases, where the $n=6,\dots,9$ ICT decomposition matrices are obtained in 1s, 3s, 11s, and 4m32s on 28-core Intel(R) Xeon(R) Gold 6330 CPU @ 2.00GHz, respectively. △ Less

Submitted 28 August, 2025; v1 submitted 24 December, 2024; originally announced December 2024.

Comments: 53 pages. Accepted to JMLR

Electrically functionalized body surface for deep-tissue bioelectrical recording

Authors: Dehui Zhang, Yucheng Zhang, Dong Xu, Shaolei Wang, Kaidong Wang, Boxuan Zhou, Yansong Ling, Yang Liu, Qingyu Cui, Junyi Yin, Enbo Zhu, Xun Zhao, Chengzhang Wan, Jun Chen, Tzung K. Hsiai, Yu Huang, Xiangfeng Duan

Abstract: Directly probing deep tissue activities from body surfaces offers a noninvasive approach to monitoring essential physiological processes1-3. However, this method is technically challenged by rapid signal attenuation toward the body surface and confounding motion artifacts4-6 primarily due to excessive contact impedance and mechanical mismatch with conventional electrodes. Herein, by formulating an… ▽ More Directly probing deep tissue activities from body surfaces offers a noninvasive approach to monitoring essential physiological processes1-3. However, this method is technically challenged by rapid signal attenuation toward the body surface and confounding motion artifacts4-6 primarily due to excessive contact impedance and mechanical mismatch with conventional electrodes. Herein, by formulating and directly spray coating biocompatible two-dimensional nanosheet ink onto the human body under ambient conditions, we create microscopically conformal and adaptive van der Waals thin films (VDWTFs) that seamlessly merge with non-Euclidean, hairy, and dynamically evolving body surfaces. Unlike traditional deposition methods, which often struggle with conformality and adaptability while retaining high electronic performance, this gentle process enables the formation of high-performance VDWTFs directly on the body surface under bio-friendly conditions, making it ideal for biological applications. This results in low-impedance electrically functionalized body surfaces (EFBS), enabling highly robust monitoring of biopotential and bioimpedance modulations associated with deep-tissue activities, such as blood circulation, muscle movements, and brain activities. Compared to commercial solutions, our VDWTF-EFBS exhibits nearly two-orders of magnitude lower contact impedance and substantially reduces the extrinsic motion artifacts, enabling reliable extraction of bioelectrical signals from irregular surfaces, such as unshaved human scalps. This advancement defines a technology for continuous, noninvasive monitoring of deep-tissue activities during routine body movements. △ Less

Submitted 4 December, 2024; originally announced December 2024.

A Generalized Framework for Assessing Equity in Ground Transportation Infrastructure: An Exploratory Study

Authors: Zahra Halimi, Mohammad SafariTaherkhani, Qingbin Cui

Abstract: Ground transportation infrastructure significantly impacts community connectivity, economic growth, and access to essential services such as jobs, education, and healthcare. However, in practice, these infrastructures do not provide equitable services for all, and historical disparities have led to inequitable conditions for many individuals. This paper explores diverse definitions of equity relev… ▽ More Ground transportation infrastructure significantly impacts community connectivity, economic growth, and access to essential services such as jobs, education, and healthcare. However, in practice, these infrastructures do not provide equitable services for all, and historical disparities have led to inequitable conditions for many individuals. This paper explores diverse definitions of equity relevant to ground infrastructures, examines the consequences of inequitable transportation systems throughout the history of the U.S. highway system, and explores various approaches for conducting equity analysis. Based on the collected information, a generalized framework is introduced to analyze the impact of these infrastructures on transportation equity. The study also provides a novel equity index that can be used to assess equity considering accessibility and affordability. Finally, the framework is applied to a case study in Baltimore City, Maryland, examining the equitable distribution of electric vehicle (EV) chargers. By demonstrating its practical application, the paper offers managers and policymakers a concise step-by-step approach to analyze transportation equity. This method assesses both the socioeconomic features of affected populations and the distribution of services, contributing to the development of a more sustainable ground transport system. △ Less

Submitted 24 September, 2024; originally announced September 2024.

FreeCG: Free the Design Space of Clebsch-Gordan Transform for Machine Learning Force Fields

Authors: Shihao Shao, Haoran Geng, Zun Wang, Qinghua Cui

Abstract: Machine Learning Force Fields (MLFFs) are of great importance for chemistry, physics, materials science, and many other related fields. The Clebsch-Gordan Transform (CG transform) effectively encodes many-body interactions and is thus an important building block for many models of MLFFs. However, the permutation-equivariance requirement of MLFFs limits the design space of CG transform, that is, in… ▽ More Machine Learning Force Fields (MLFFs) are of great importance for chemistry, physics, materials science, and many other related fields. The Clebsch-Gordan Transform (CG transform) effectively encodes many-body interactions and is thus an important building block for many models of MLFFs. However, the permutation-equivariance requirement of MLFFs limits the design space of CG transform, that is, intensive CG transform has to be conducted for each neighboring edge and the operations should be performed in the same manner for all edges. This constraint results in reduced expressiveness of the model while simultaneously increasing computational demands. To overcome this challenge, we first implement the CG transform layer on the permutation-invariant abstract edges generated from real edge information. We show that this approach allows complete freedom in the design of the layer without compromising the crucial symmetry. Developing on this free design space, we further propose group CG transform with sparse path, abstract edges shuffling, and attention enhancer to form a powerful and efficient CG transform layer. Our method, known as FreeCG, achieves state-of-the-art (SOTA) results in force prediction for MD17, rMD17, MD22, and is well extended to property prediction in QM9 datasets with several improvements greater than 15% and the maximum beyond 20%. The extensive real-world applications showcase high practicality. FreeCG introduces a novel paradigm for carrying out efficient and expressive CG transform in future geometric neural network designs. To demonstrate this, the recent SOTA, QuinNet, is also enhanced under our paradigm. Code will be publicly available. △ Less

Submitted 9 September, 2024; v1 submitted 2 July, 2024; originally announced July 2024.

Comments: 25 pages, 8 tables, 11 figures

Large and tunable magnetoresistance in van der Waals Ferromagnet/Semiconductor junctions

Authors: Wenkai Zhu, Yingmei Zhu, Tong Zhou, Xianpeng Zhang, Hailong Lin, Qirui Cui, Faguang Yan, Ziao Wang, Yongcheng Deng, Hongxin Yang, Lixia Zhao, Igor Žutić, Kirill D. Belashchenko, Kaiyou Wang

Abstract: Magnetic tunnel junctions (MTJs) with conventional bulk ferromagnets separated by a nonmagnetic insulating layer are key building blocks in spintronics for magnetic sensors and memory. A radically different approach of using atomically-thin van der Waals (vdW) materials in MTJs is expected to boost their figure of merit, the tunneling magnetoresistance (TMR), while relaxing the lattice-matching re… ▽ More Magnetic tunnel junctions (MTJs) with conventional bulk ferromagnets separated by a nonmagnetic insulating layer are key building blocks in spintronics for magnetic sensors and memory. A radically different approach of using atomically-thin van der Waals (vdW) materials in MTJs is expected to boost their figure of merit, the tunneling magnetoresistance (TMR), while relaxing the lattice-matching requirements from the epitaxial growth and supporting high-quality integration of dissimilar materials with atomically-sharp interfaces. We report TMR up to 192% at 10 K in all-vdW Fe3GeTe2/GaSe/Fe3GeTe2 MTJs. Remarkably, instead of the usual insulating spacer, this large TMR is realized with a vdW semiconductor GaSe. Integration of two-dimensional ferromagnets in semiconductor-based vdW junctions offers gate-tunability, bias dependence, magnetic proximity effects, and spin-dependent optical-selection rules. We demonstrate that not just the magnitude, but also the TMR sign is tuned by the applied bias or the semiconductor thickness, enabling modulation of highly spin-polarized carriers in vdW semiconductors. △ Less

Submitted 21 March, 2023; originally announced March 2023.

Journal ref: Nat Commun 14, 5371 (2023)

Anisotropic Dzyaloshinskii-Moriya interaction protected by D2d crystal symmetry in two-dimensional ternary compounds

Authors: Yonglong Ga, Qirui Cui, Yingmei Zhu, Dongxing Yu, Liming Wang, Jinghua Liang, Hongxin Yang

Abstract: Magnetic skyrmions, topologically protected chiral spin swirling quasiparticles, have attracted great attention in fundamental physics and applications. Recently, the discovery of two-dimensional (2D) van der Waals (vdW) magnets has aroused great interest due to their appealing physical properties. Moreover, both experimental and theoretical works have revealed that isotropic Dzyaloshinskii Moriya… ▽ More Magnetic skyrmions, topologically protected chiral spin swirling quasiparticles, have attracted great attention in fundamental physics and applications. Recently, the discovery of two-dimensional (2D) van der Waals (vdW) magnets has aroused great interest due to their appealing physical properties. Moreover, both experimental and theoretical works have revealed that isotropic Dzyaloshinskii Moriya interaction (DMI) can be achieved in 2D magnets or ferromagnet-based heterostructures. However, 2D magnets with anisotropic DMI haven't been reported yet. Here, via using first-principles calculations, we unveil that anisotropic DMI protected by D2d crystal symmetry can exist in 2D ternary compounds MCuX2. Interestingly, by using micromagnetic simulations, we demonstrate that ferromagnetic (FM) antiskyrmions, FM bimerons, antiferromagnetic (AFM) antiskyrmions and AFM bimerons can be realized in MCuX2 family. Our discovery opens up an avenue to creating antiskyrmions and bimerons with anisotropic DMI protected by D2d crystal symmetry in 2D magnets. △ Less

Submitted 13 June, 2022; originally announced June 2022.

Comments: Main text and supplementary materials attached

Journal ref: npj Computational Materials 8, 128, 2022

Construction and commissioning of the collinear laser spectroscopy system at BRIF

Authors: S. J. Wang, X. F. Yang, S. W. Bai, Y. C. Liu, P. Zhang, Y. S. Liu, H. R. Hu, H. W. Li, B. Tang, B. Q. Cui, C. Y. He, X. Ma, Q. T. Li, J. H. Chen, K. Ma, L. S. Yang, Z. Y. Hu, W. L. Pu, Y. Chen, Y. F. Guo, Z. Y. Du, Z. Yan, F. L. Liu, H. R. Wang, G. Q. Yang , et al. (2 additional authors not shown)

Abstract: We have constructed a collinear laser spectroscopy (CLS) system installed at the Beijing Radioactive Ion-beam Facility (BRIF), aiming to investigate the nuclear properties of unstable nuclei. The first on-line commissioning experiment of this system was performed using the continuous stable ($^{39}$K) and unstable ($^{38}$K) ion beams produced by impinging a 100-MeV proton beam on a CaO target. Hy… ▽ More We have constructed a collinear laser spectroscopy (CLS) system installed at the Beijing Radioactive Ion-beam Facility (BRIF), aiming to investigate the nuclear properties of unstable nuclei. The first on-line commissioning experiment of this system was performed using the continuous stable ($^{39}$K) and unstable ($^{38}$K) ion beams produced by impinging a 100-MeV proton beam on a CaO target. Hyperfine structure spectra of these two isotopes are reasonably reproduced, and the extracted magnetic dipole hyperfine parameters and isotope shift agree with the literature values. The on-line experiment demonstrates the overall functioning of this CLS system, opening new opportunities for laser spectroscopy measurement of unstable isotopes at BRIF and other radioactive ion beam facilities in China. △ Less

Submitted 11 March, 2022; originally announced March 2022.

An automatic approach to explore multi-reaction mechanism for medium-sized bimolecular reactions via collision dynamics simulations and transition state searches

Authors: Qinghai Cui, Jiawei Peng, Chao Xu, Zhenggang Lan

Abstract: We develop a broadly-applicable computational method for the automatic exploration of the bimolecular multi-reaction mechanism. The current methodology mainly involves the high-energy Born-Oppenheimer molecular dynamics (BOMD) simulation and the successive reaction pathway construction. Several computational tricks are introduced, which include the selection of the reactive regions based on the el… ▽ More We develop a broadly-applicable computational method for the automatic exploration of the bimolecular multi-reaction mechanism. The current methodology mainly involves the high-energy Born-Oppenheimer molecular dynamics (BOMD) simulation and the successive reaction pathway construction. Several computational tricks are introduced, which include the selection of the reactive regions based on the electronic-structure calculations and the employment of the virtual collision-dynamics simulations with monitoring atomic distance before BOMD. These prescreening steps largely reduce the number of trajectories in the BOMD simulations and significantly save computational cost. The hidden Markov model combined with modified atomic connectivity matrix is taken for the detection of reaction events in each BOMD trajectory. Starting from several geometries close to reaction events, the further intermediate optimization and transition-state searches are conducted. The proposed method allows us to build the complicated multi-reaction mechanism of medium-sized bimolecular systems automatically. Here we examine the feasibility and efficiency of the current method by its performance in searching the mechanisms of two prototype reactions in environmental science, which are the penicillin G anion + H2O and the penicillin G anion + OH radical reactions. The result indicates that the proposed theoretical method is a powerful protocol for the automatic searching of the bimolecular reaction mechanisms for medium-sized compounds. △ Less

Submitted 22 December, 2021; v1 submitted 6 August, 2021; originally announced August 2021.

Synchronous locating and imaging behind scattering medium in a large depth based on deep learning

Authors: Shuo Zhu, Enlai Guo, Qianying Cui, Dongliang Zheng, Lianfa Bai, Jing Han

Abstract: Scattering medium brings great difficulties to locate and image planar objects especially when the object has a large depth. In this letter, a novel learning-based method is presented to locate and image the object hidden behind a thin scattering diffuser. A multi-task network, named DINet, is constructed to predict the depth and the image of the hidden object from the captured speckle patterns. T… ▽ More Scattering medium brings great difficulties to locate and image planar objects especially when the object has a large depth. In this letter, a novel learning-based method is presented to locate and image the object hidden behind a thin scattering diffuser. A multi-task network, named DINet, is constructed to predict the depth and the image of the hidden object from the captured speckle patterns. The provided experiments verify that the proposed method enables to locate the object with a depth mean error less than 0.05 mm, and image the object with an average PSNR above 24 dB, in a large depth ranging from 350 mm to 1150 mm. The constructed DINet can obtain multiple physical information via a single speckle pattern, including both the depth and image. Comparing with the traditional methods, it paves the way to the practical applications requiring large imaging depth of field behind scattering media. △ Less

Submitted 29 May, 2020; v1 submitted 25 October, 2019; originally announced October 2019.

Generalized Parity-Time Symmetry Condition for Enhanced Sensor Telemetry

Authors: Pai-Yen Chen, Maryam Sakhdari, Mehdi Hajizadegan, Qingsong Cui, Mark Cheng, Ramy El-Ganainy, Andrea Alù

Abstract: Wireless sensors based on micro-machined tunable resonators are important in a variety of applications, ranging from medical diagnosis to industrial and environmental monitoring.The sensitivity of these devices is, however, often limited by their low quality (Q) factor.Here, we introduce the concept of isospectral party time reciprocal scaling (PTX) symmetry and show that it can be used to build a… ▽ More Wireless sensors based on micro-machined tunable resonators are important in a variety of applications, ranging from medical diagnosis to industrial and environmental monitoring.The sensitivity of these devices is, however, often limited by their low quality (Q) factor.Here, we introduce the concept of isospectral party time reciprocal scaling (PTX) symmetry and show that it can be used to build a new family of radiofrequency wireless microsensors exhibiting ultrasensitive responses and ultrahigh resolution, which are well beyond the limitations of conventional passive sensors. We show theoretically, and demonstrate experimentally using microelectromechanical based wireless pressure sensors, that PTXsymmetric electronic systems share the same eigenfrequencies as their parity time (PT)-symmetric counterparts, but crucially have different circuit profiles and eigenmodes. This simplifies the electronic circuit design and enables further enhancements to the extrinsic Q factor of the sensors. △ Less

Submitted 19 December, 2018; originally announced December 2018.

Thermally Oxidized Two-dimensional TaS2 as a High-\k{appa} Gate Dielectric for MoS2 Field-Effect Transistors

Authors: Bhim Chamlagain, Qingsong Cui, Sagar Paudel, Mark Ming-Cheng Cheng, Pai-Yen Chen, Zhixian Zhou

Abstract: We report a new approach to integrating high-\k{appa} dielectrics in both bottom- and top-gated MoS2 field-effect transistors (FETs) through thermal oxidation and mechanical assembly of layered twodimensional (2D) TaS2. Combined X-ray photoelectron spectroscopy (XPS), optical microscopy, atomic force microscopy (AFM), and capacitance-voltage (C-V) measurements confirm that multilayer TaS2 flakes c… ▽ More We report a new approach to integrating high-\k{appa} dielectrics in both bottom- and top-gated MoS2 field-effect transistors (FETs) through thermal oxidation and mechanical assembly of layered twodimensional (2D) TaS2. Combined X-ray photoelectron spectroscopy (XPS), optical microscopy, atomic force microscopy (AFM), and capacitance-voltage (C-V) measurements confirm that multilayer TaS2 flakes can be uniformly transformed to Ta2O5 with a high dielectric constant of ~ 15.5 via thermal oxidation, while preserving the geometry and ultra-smooth surfaces of 2D TMDs. Top-gated MoS2 FETs fabricated using the thermally oxidized Ta2O5 as gate dielectric demonstrate a high current on/off ratio approaching 106, a subthreshold swing (SS) down to 61 mV/dec, and a field-effect mobility exceeding 60 cm2V-1 s-1 at room temperature, indicating high dielectric quality and low interface trap density. △ Less

Submitted 24 August, 2018; originally announced August 2018.

Journal ref: 2D Mater. 4 (2017) 031002

Electronics of Time-of-flight Measurement for Back-n at CSNS

Authors: T. Yu, P. Cao, X. Y. Ji, L. K. Xie, X. R. Huang, Q. An, H. Y. Bai, J. Bao, Y. H. Chen, P. J. Cheng, Z. Q. Cui, R. R. Fan, C. Q. Feng, M. H. Gu, Z. J. Han, G. Z. He, Y. C. He, Y. F. He, H. X. Huang, W. L. Huang, X. L. Ji, H. Y. Jiang, W. Jiang, H. Y. Jing, L. Kang , et al. (46 additional authors not shown)

Abstract: Back-n is a white neutron experimental facility at China Spallation Neutron Source (CSNS). The time structure of the primary proton beam make it fully applicable to use TOF (time-of-flight) method for neutron energy measuring. We implement the electronics of TOF measurement on the general-purpose readout electronics designed for all of the seven detectors in Back-n. The electronics is based on PXI… ▽ More Back-n is a white neutron experimental facility at China Spallation Neutron Source (CSNS). The time structure of the primary proton beam make it fully applicable to use TOF (time-of-flight) method for neutron energy measuring. We implement the electronics of TOF measurement on the general-purpose readout electronics designed for all of the seven detectors in Back-n. The electronics is based on PXIe (Peripheral Component Interconnect Express eXtensions for Instrumentation) platform, which is composed of FDM (Field Digitizer Modules), TCM (Trigger and Clock Module), and SCM (Signal Conditioning Module). T0 signal synchronous to the CSNS accelerator represents the neutron emission from the target. It is the start of time stamp. The trigger and clock module (TCM) receives, synchronizes and distributes the T0 signal to each FDM based on the PXIe backplane bus. Meantime, detector signals after being conditioned are fed into FDMs for waveform digitizing. First sample point of the signal is the stop of time stamp. According to the start, stop time stamp and the time of signal over threshold, the total TOF can be obtained. FPGA-based (Field Programmable Gate Array) TDC is implemented on TCM to accurately acquire the time interval between the asynchronous T0 signal and the global synchronous clock phase. There is also an FPGA-based TDC on FDM to accurately acquire the time interval between T0 arriving at FDM and the first sample point of the detector signal, the over threshold time of signal is obtained offline. This method for TOF measurement is efficient and not needed for additional modules. Test result shows the accuracy of TOF is sub-nanosecond and can meet the requirement for Back-n at CSNS. △ Less

Submitted 24 June, 2018; originally announced June 2018.

Comments: 4 pages, 13 figures, 21st IEEE Real Time Conference

T0 Fan-out for Back-n White Neutron Facility at CSNS

Authors: X. Y. Ji, P. Cao, T. Yu, L. K. Xie, X. R. Huang, Q. An, H. Y. Bai, J. Bao, Y. H. Chen, P. J. Cheng, Z. Q. Cui, R. R. Fan, C. Q. Feng, M. H. Gu, Z. J. Han, G. Z. He, Y. C. He, Y. F. He, H. X. Huang, W. L. Huang, X. L. Ji, H. Y. Jiang, W. Jiang, H. Y. Jing, L. Kang , et al. (46 additional authors not shown)

Abstract: the main physics goal for Back-n white neutron facility at China Spallation Neutron Source (CSNS) is to measure nuclear data. The energy of neutrons is one of the most important parameters for measuring nuclear data. Method of time of flight (TOF) is used to obtain the energy of neutrons. The time when proton bunches hit the thick tungsten target is considered as the start point of TOF. T0 signal,… ▽ More the main physics goal for Back-n white neutron facility at China Spallation Neutron Source (CSNS) is to measure nuclear data. The energy of neutrons is one of the most important parameters for measuring nuclear data. Method of time of flight (TOF) is used to obtain the energy of neutrons. The time when proton bunches hit the thick tungsten target is considered as the start point of TOF. T0 signal, generated from the CSNS accelerator, represents this start time. Besides, the T0 signal is also used as the gate control signal that triggers the readout electronics. Obviously, the timing precision of T0 directly affects the measurement precision of TOF and controls the running or readout electronics. In this paper, the T0 fan-out for Back-n white neutron facility at CSNS is proposed. The T0 signal travelling from the CSNS accelerator is fanned out to the two underground experiment stations respectively over long cables. To guarantee the timing precision, T0 signal is conditioned with good signal edge. Furthermore, techniques of signal pre-emphasizing and equalizing are used to improve signal quality after T0 being transmitted over long cables with about 100 m length. Experiments show that the T0 fan-out works well, the T0 signal transmitted over 100 m remains a good time resolution with a standard deviation of 25 ps. It absolutely meets the required accuracy of the measurement of TOF. △ Less

Submitted 24 June, 2018; originally announced June 2018.

Comments: 3 pages, 6 figures, the 21st IEEE Real Time Conference

Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization

Authors: Anders S. Christensen, Marcus Elstner, Qiang Cui

Abstract: Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular interaction energies are also underestimated, especially for intermolecular interactions involving charged species. In this work, the third-order self-consisten… ▽ More Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular interaction energies are also underestimated, especially for intermolecular interactions involving charged species. In this work, the third-order self-consistent charge density functional tight-binding method (DFTB3) is augmented with an auxiliary response density using the chemical-potential equalization (CPE) method and an empirical dispersion correction (D3). The parameters in the CPE and D3 models are fitted to high-level CCSD(T) reference interaction energies for a broad range of chemical species, as well as dipole moments calculated at the DFT level; the impact of including polarizabilities of molecules in the parameterization is also considered. Parameters for the elements H, C, N, O and S are presented. The RMSD interaction energy is improved from 6.07 kcal/mol to 1.49 kcal/mol for interactions with one charged specie, whereas the RMSD is improved from 5.60 kcal/mol to 1.73 for a set of 9 salt bridges, compared to uncorrected DFTB3. For large water clusters and complexes that are dominated by dispersion interactions, the already satisfactory performance of the DFTB3-D3 model is retained; polarizabilities of neutral molecules are also notably improved. Overall, the CPE extension of DFTB3-D3 provides a more balanced description of different types of non-covalent interactions than NDDO type of semi-empirical methods (e.g., PM6-D3H4) and PBE-D3 with modest basis sets. △ Less

Submitted 1 July, 2015; originally announced July 2015.

Exciton-exciton annihilation in MoSe2 monolayers

Authors: Nardeep Kumar, Qiannan Cui, Frank Ceballos, Dawei He, Yongsheng Wang, Hui Zhao

Abstract: We investigate the excitonic dynamics in MoSe2 monolayer and bulk samples by femtosecond transient absorption microscopy. Excitons are resonantly injected by a 750-nm and 100-fs laser pulse, and are detected by a probe pulse tuned in the range of 790 - 820 nm. We observe a strong density-dependent initial decay of the exciton population in monolayers, which can be well described by the exciton-exc… ▽ More We investigate the excitonic dynamics in MoSe2 monolayer and bulk samples by femtosecond transient absorption microscopy. Excitons are resonantly injected by a 750-nm and 100-fs laser pulse, and are detected by a probe pulse tuned in the range of 790 - 820 nm. We observe a strong density-dependent initial decay of the exciton population in monolayers, which can be well described by the exciton-exciton annihilation. Such a feature is not observed in the bulk under comparable conditions. We also observe the saturated absorption induced by exciton phase-space filling in both monolayers and the bulk, which indicates their potential applications as saturable absorbers. △ Less

Submitted 5 November, 2013; originally announced November 2013.

Comments: 5 pages, 4 figures

Journal ref: Phys. Rev. B 89, 125427 (2014)

Second harmonic microscopy of monolayer MoS2

Authors: Nardeep Kumar, Sina Najmaei, Qiannan Cui, Frank Ceballos, Pulickel M. Ajayan, Jun Lou, Hui Zhao

Abstract: We show that the lack of inversion symmetry in monolayer MoS2 allows strong optical second harmonic generation. Second harmonic of an 810-nm pulse is generated in a mechanically exfoliated monolayer, with a nonlinear susceptibility on the order of 1E-7 m/V. The susceptibility reduces by a factor of seven in trilayers, and by about two orders of magnitude in even layers. A proof-of-principle second… ▽ More We show that the lack of inversion symmetry in monolayer MoS2 allows strong optical second harmonic generation. Second harmonic of an 810-nm pulse is generated in a mechanically exfoliated monolayer, with a nonlinear susceptibility on the order of 1E-7 m/V. The susceptibility reduces by a factor of seven in trilayers, and by about two orders of magnitude in even layers. A proof-of-principle second harmonic microscopy measurement is performed on samples grown by chemical vapor deposition, which illustrates potential applications of this effect in fast and non-invasive detection of crystalline orientation, thickness uniformity, layer stacking, and single-crystal domain size of atomically thin films of MoS2 and similar materials. △ Less

Submitted 5 April, 2013; v1 submitted 16 February, 2013; originally announced February 2013.

Comments: 6 pages, 4 figures

Journal ref: Phys. Rev. B 87, 161403(R) (2013)