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arXiv 2108.04341cond-mat.mtrl-sciphysics.app-ph
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基于第一性原理的ReS $_{2}$/WSe $_{2}$和ReS $_{2}$/MoSe $_{2}$ II型vdW异质界面电子传输模拟

First-principles based simulations of electronic transmission in ReS$_{2}$/WSe$_{2}$ and ReS$_{2}$/MoSe$_{2}$ type-II vdW heterointerfaces

Dipankar Saha, Saurabh Lodha

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18 pages // 10 figures (main manuscript) + 3 figures (supporting information)
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摘要：

研究了单层ReS $_{2}$和ReS $_{2}$基vanderWaals（vdW）异质界面中的电子传输.由于ReS $_{2}$/WSe $_{2}$和ReS $_{2}$/MoSe $_{2}$类型-II vdW异质结构适合于近红外（NIR）/短波红外（SWIR）光电探测，在这项工作中的异质界面层间耦合的作用进行了研究。此外，本文还采用密度泛函理论（DFT）和非平衡格林函数（NEGF）相结合的方法，对具有ReS $_{2}$/WSe $_{2}$和ReS $_{2}$/MoSe $_{2}$沟道的二端口器件的透射谱进行了详细的理论分析，并比较了近平衡电导值.单层畸变的1T ReS $_{2}$表现出"Re"-"Re"键的平行链的形成，导致面内各向异性。由于这种结构各向异性，电荷载流子输运在ReS $_{2}$中非常依赖于取向。因此，这项工作被进一步扩展到研究团簇化的“Re”原子在电子传输中的作用。

英文摘要：

Electronic transmission in monolayer ReS$_{2}$ and ReS$_{2}$ based van der Waals (vdW) heterointerfaces are studied here. Since ReS$_{2}$/WSe$_{2}$ and ReS$_{2}$/MoSe$_{2}$ type-II vdW heterostructures are suitable for near infrared (NIR)/short-wave infrared (SWIR) photodetection, the role of interlayer coupling at the heterointerfaces is examined in this work. Besides, a detailed theoretical study is presented employing density functional theory (DFT) and nonequilibrium Green's function (NEGF) combination to analyse the transmission spectra of the two-port devices with ReS$_{2}$/WSe$_{2}$ and ReS$_{2}$/MoSe$_{2}$ channels and compare the near-equilibrium conductance values.Single layer distorted1T ReS$_{2}$ exhibits formation of parallel chains of 'Re' - 'Re' bonds, leading to in-plane anisotropy. Owing to this structural anisotropy, the charge carrier transport is very much orientation dependent in ReS$_{2}$. Therefore, this work is further extended to investigate the role of clusterized 'Re' atoms in electronic transmission.

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