基于密度泛函理论的氧化物表面单层MoS2的研究

2014 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD) Pub Date : 2014-10-23 DOI:10.1109/SISPAD.2014.6931566

A. Valsaraj, L. F. Register, S. Banerjee, Jiwon Chang

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引用次数: 1

摘要

单层过渡金属二硫族化合物(TMDs)是一种新型的二维间隙材料，具有独特的电学和光学性质。本文利用密度泛函理论(DFT)计算研究了介质氧化板对单层MoS2电子结构的影响。我们还模拟了氧化物的前几层O空位对mos2 -氧化物体系能带结构的影响，这里显示了最顶层/ mos2相邻O层空位的结果。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Density-functional-theory-based study of monolayer MoS2 on oxide

Monolayer transition metal dichalcogenides (TMDs) are novel gapped two-dimensional materials with unique electrical and optical properties. Here, we study the effect of dielectric oxide slabs on the electronic structure of monolayer MoS2 using density functional theory (DFT) calculations. We also have simulated the effects of O-vacancies in the first few layers of the oxide on the band structure of the MoS2-oxide system, showing here results for vacancies in topmost/MoS2-adjacent O layer.

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2014 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD)

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