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Condensed Matter > Materials Science

arXiv:2208.07212 (cond-mat)
[Submitted on 15 Aug 2022]

Title:Large spin Hall conductivity and excellent hydrogen evolution reaction activity in unconventional PtTe1.75 monolayer

Authors:Dexi Shao, Junze Deng, Haohao Sheng, Ruihan Zhang, Hongming Weng, Zhong Fang, Xing-Qiu Chen, Yan Sun, Zhijun Wang
View a PDF of the paper titled Large spin Hall conductivity and excellent hydrogen evolution reaction activity in unconventional PtTe1.75 monolayer, by Dexi Shao and 8 other authors
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Abstract:Two-dimensional (2D) materials have gained lots of attention due to the potential applications. In this work, we propose that based on first-principles calculations, the (2$\times$2) patterned PtTe$_2$ monolayer with kagome lattice formed by the well-ordered Te vacancy (PtTe$_{1.75}$) hosts large spin Hall conductivity (SHC) and excellent hydrogen evolution reaction (HER) activity. The unconventional nature relies on the $A1@1b$ band representation (BR) of the highest valence band without SOC. The large SHC comes from the Rashba spin-orbit coupling (SOC) in the noncentrosymmetric structure induced by the Te vacancy. Even though it has a metallic SOC band structure, the $\mathbb Z_2$ invariant is well defined due to the existence of the direct band gap and is computed to be nontrivial. The calculated SHC is as large as 1.25$\times 10^3 \frac{\hbar}{e} (\Omega~cm)^{-1}$ at the Fermi level ($E_F$). By tuning the chemical potential from $E_F-0.3$ to $E_F+0.3$ eV, it varies rapidly and monotonically from $-1.2\times 10^3$ to 3.1$\times 10^3 \frac{\hbar}{e} (\Omega~cm)^{-1}$. In addition, we also find the Te vacancy in the patterned monolayer can induce excellent HER activity. Our results not only offer a new idea to search 2D materials with large SHC, i.e., by introducing inversion-symmetry breaking vacancies in large SOC systems, but also provide a feasible system with tunable SHC (by applying gate voltage) and excellent HER activity.
Subjects: Materials Science (cond-mat.mtrl-sci)
Cite as: arXiv:2208.07212 [cond-mat.mtrl-sci]
  (or arXiv:2208.07212v1 [cond-mat.mtrl-sci] for this version)
  https://doi.org/10.48550/arXiv.2208.07212
arXiv-issued DOI via DataCite
Journal reference: Research 6, 0042 (2023)
Related DOI: https://doi.org/10.34133/research.0042
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Submission history

From: Dexi Shao [view email]
[v1] Mon, 15 Aug 2022 14:17:45 UTC (8,669 KB)
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