拉伸和压缩应变对掺杂 O 原子的单层 MoS2 电子结构的影响

IF 2.6 4区 物理与天体物理 Q2 PHYSICS, APPLIED
Wang Jia-Xin, Liu Gui-Li, Wei Lin, Jiao Gan, Zhang Guo-Ying
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引用次数: 0

摘要

本文通过密度泛函理论(DFT)研究了双轴拉伸和压缩应变对掺杂 O 的单层 MoS2 电子结构的影响。掺杂 O 的单层 MoS2 是一种放热反应。O 的掺杂导致体系从直接带隙转变为间接带隙,Mo 和 O 的成键引起了大量的电荷转移。施加拉伸应变会导致掺杂体系的稳定性下降,而体系始终保持间接带隙的性质。原子间电荷转移的程度和带隙值随着拉伸应变的增加而逐渐减小。压缩应变的施加提高了掺杂体系的稳定性,随着压缩应变的增加,掺杂体系的带隙完成了间接-直接-间接的转变。带隙值呈现先增大后减小的趋势。此外,原子间的电荷转移程度也得到了加强。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Effect of tensile and compressive strains on the electronic structure of O-atom-doped monolayer MoS2

We investigate the effects of biaxial tensile and compressive strains on the electronic structure of O-doped monolayer MoS2 by density functional theory (DFT) in this paper. O-doped monolayer MoS2 is an exothermic reaction. The doping of O leads to the transformation of the system from direct bandgap to indirect, and the bonding of Mo and O causes a large amount of charge transfer. The application of tensile strain leads to a decrease in the stability of the doped system, and the system always maintains the nature of indirect bandgap. The degree of interatomic charge transfer and bandgap value gradually decrease with the increase of tensile strain. The application of compression strain improves the stability of the doped system, and as the compressive strain increases, the bandgap of the doped system completes the indirect–direct–indirect transformation. The bandgap value shows a trend of increasing and then decreasing. Additionally, the degree of charge transfer between atoms is strengthened.

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来源期刊
International Journal of Modern Physics B
International Journal of Modern Physics B 物理-物理:凝聚态物理
CiteScore
3.70
自引率
11.80%
发文量
417
审稿时长
3.1 months
期刊介绍: Launched in 1987, the International Journal of Modern Physics B covers the most important aspects and the latest developments in Condensed Matter Physics, Statistical Physics, as well as Atomic, Molecular and Optical Physics. A strong emphasis is placed on topics of current interest, such as cold atoms and molecules, new topological materials and phases, and novel low dimensional materials. One unique feature of this journal is its review section which contains articles with permanent research value besides the state-of-the-art research work in the relevant subject areas.
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