Density functional theory study on the electronic and optical properties of full-hydrogenated stanene

IF 1.8 4区物理与天体物理 Q3 PHYSICS, APPLIED

Modern Physics Letters B Pub Date : 2023-12-30 DOI:10.1142/s0217984924501598

J. Zhao, Guili Liu, Lin Wei, G. Jiao, Yuling Chen, Zhonghua Yang, Guoying Zhang

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Abstract

The lack of a bandgap in stanene severely limits its outstanding characteristics in optoelectronic devices. Using first-principles calculations, we systematically investigate the effects of full hydrogenation and shear deformation on the electronic structure and optical properties of stanene. Hydrogenation exerts a remarkable impact on electronic structure of stanene, enabling surface state transition from quasi-metallic to semiconducting. Shear degrades the structural stability of full-hydrogenated stanene (FHstanene). FHstanene exhibits a tunable bandgap of 1.327[Formula: see text]eV, which can be further reduced to 0.719[Formula: see text]eV through shear deformation. The presence of spin-orbit coupling (SOC) induces band splitting in FHstanene. The maximum optical absorption of FHstanene occurs at 291[Formula: see text]nm, while the reflectance peak is observed at 449[Formula: see text]nm. The variation in bandgap due to deformation results in a redshift in the absorption coefficient and reflectance, and shear deformation increases the reflectance of FHstanene. These findings broaden the application prospects of stanene in novel nano-optoelectronic devices.

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全氢化链烯电子和光学特性的密度泛函理论研究

链烷缺乏带隙严重限制了其在光电设备中的突出特性。利用第一原理计算，我们系统地研究了完全氢化和剪切形变对链烷电子结构和光学特性的影响。氢化对链烷的电子结构产生了显著影响，使表面状态从准金属过渡到半导体。剪切力会降低全氢化链烷（FHstanene）的结构稳定性。全氢化链烯具有 1.327[式：见正文]eV 的可调带隙，通过剪切形变，带隙可进一步减小到 0.719[式：见正文]eV。自旋轨道耦合（SOC）的存在导致了 FHstanene 的带隙分裂。FHstanene 的最大光吸收率出现在 291[式：见正文]纳米处，而反射峰则出现在 449[式：见正文]纳米处。形变引起的带隙变化导致了吸收系数和反射率的重移，而剪切形变则增加了己二稀的反射率。这些发现拓宽了链烯在新型纳米光电器件中的应用前景。

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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来源期刊

Modern Physics Letters B 物理-物理：凝聚态物理

CiteScore

3.70

自引率

10.50%

发文量

235

审稿时长

5.9 months

期刊介绍： MPLB opens a channel for the fast circulation of important and useful research findings 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. The journal also contains a Brief Reviews section with the purpose of publishing short reports on the latest experimental findings and urgent new theoretical developments.