Jiaqi Zhou, Samuel Poncé, Jean-Christophe Charlier
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引用次数: 0
摘要
通过自旋霍尔效应从电荷电流到自旋电流的转换效率是通过自旋霍尔比（SHR）来评估的。通过涉及电荷电导率和自旋霍尔电导率的最先进的 ab initio 计算，我们报告了 III-V 单层系列的 SHR，发现掺杂空穴的砷化镓单层具有 0.58 的超高比值。为了找到更多有前途的二维材料，我们提出了高SHR的描述符，并将其应用于高通量数据库，该数据库提供了216种可剥离单层半导体的完全相对论能带结构和万尼尔哈密顿，并已向社会发布。在潜在的高SHR候选材料中，MXene单层Sc2CCl2被提出的描述符识别出来，并通过计算得到证实，证明了描述符在发现高SHR材料方面的有效性。
Enhanced spin Hall ratio in two-dimensional semiconductors
The conversion efficiency from charge current to spin current via the spin Hall effect is evaluated by the spin Hall ratio (SHR). Through state-of-the-art ab initio calculations involving both charge conductivity and spin Hall conductivity, we report the SHRs of the III-V monolayer family, revealing an ultrahigh ratio of 0.58 in the hole-doped GaAs monolayer. In order to find more promising 2D materials, a descriptor for high SHR is proposed and applied to a high-throughput database, which provides the fully relativistic band structures and Wannier Hamiltonians of 216 exfoliable monolayer semiconductors and has been released to the community. Among potential candidates for high SHR, the MXene monolayer Sc2CCl2 is identified with the proposed descriptor and confirmed by computation, demonstrating the descriptor validity for high SHR materials discovery.
期刊介绍：
npj Computational Materials is a high-quality open access journal from Nature Research that publishes research papers applying computational approaches for the design of new materials and enhancing our understanding of existing ones. The journal also welcomes papers on new computational techniques and the refinement of current approaches that support these aims, as well as experimental papers that complement computational findings.
Some key features of npj Computational Materials include a 2-year impact factor of 12.241 (2021), article downloads of 1,138,590 (2021), and a fast turnaround time of 11 days from submission to the first editorial decision. The journal is indexed in various databases and services, including Chemical Abstracts Service (ACS), Astrophysics Data System (ADS), Current Contents/Physical, Chemical and Earth Sciences, Journal Citation Reports/Science Edition, SCOPUS, EI Compendex, INSPEC, Google Scholar, SCImago, DOAJ, CNKI, and Science Citation Index Expanded (SCIE), among others.
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