Electronic and optical properties of lateral heterostructures within monolayer black phosphorene and group-IV monochalcogenides

IF 2.3 3区物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY

Physics Letters A Pub Date : 2022-12-05 DOI:10.1016/j.physleta.2022.128495

Yue Niu, Xue-Lian Sun, Mi-Mi Dong, Ze-Wen Hao, Zong-Liang Li, Guang-Ping Zhang, Chuan-Kui Wang, Xiao-Xiao Fu

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引用次数: 2

Abstract

Two-dimensional lateral heterostructures (LHSs) exhibit novel electronic and optical properties, which provide new opportunities for optoelectronic devices. In this work, the energetic, electronic, and optical properties of monolayer LHSs of black phosphorene (BP) and group-IV monochalcogenides (GeS, GeSe, SnS, and SnSe) with armchair/zigzag interface are investigated by first-principles calculation. The results show that these heterostructures can exist stably via covalent bonds. These heterostructures show semiconducting properties except for the BP/SnSe heterostructure with zigzag interface, and their bandgaps can be tuned by the width of heterostructures. More importantly, these heterostructures possess wide optical absorption spectra and high adsorption coefficient. Moreover, the band offsets of heterostructures are calculated by the local density of states, which realize type-I, II, and III band alignments. Our results provide a systematical understanding of the properties of LHSs composed of black phosphorene and group-IV monochalcogenides, revealing their potential for photovoltaic applications.

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单层黑色磷烯和iv族单硫族化合物横向异质结构的电子和光学性质

二维横向异质结构(lhs)具有新颖的电子和光学特性，为光电器件的发展提供了新的机遇。本文通过第一性原理计算研究了黑色磷烯(BP)和iv族单硫族化合物(GeS、GeSe、SnS和SnSe)具有扶手椅/之字形界面的单层lhs的能量、电子和光学性质。结果表明，这些异质结构可以通过共价键稳定存在。除了具有锯齿形界面的BP/SnSe异质结构外，其余异质结构均具有半导体性质，其带隙可以通过异质结构的宽度来调节。更重要的是，这些异质结构具有宽的光吸收光谱和高的吸附系数。利用局域态密度计算异质结构的能带偏移，实现i、II、III型波段对准。我们的研究结果系统地了解了由黑色磷烯和iv族单硫族化合物组成的lhs的性质，揭示了它们在光伏应用方面的潜力。

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

Physics Letters A 物理-物理：综合

CiteScore

5.10

自引率

3.80%

发文量

493

审稿时长

30 days

期刊介绍： Physics Letters A offers an exciting publication outlet for novel and frontier physics. It encourages the submission of new research on: condensed matter physics, theoretical physics, nonlinear science, statistical physics, mathematical and computational physics, general and cross-disciplinary physics (including foundations), atomic, molecular and cluster physics, plasma and fluid physics, optical physics, biological physics and nanoscience. No articles on High Energy and Nuclear Physics are published in Physics Letters A. The journal''s high standard and wide dissemination ensures a broad readership amongst the physics community. Rapid publication times and flexible length restrictions give Physics Letters A the edge over other journals in the field.