Emerging optoelectronic and photocatalytic characteristics of two-dimensional BiSF/GaSe van der Waals heterostructure

IF 2.8 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications Pub Date : 2026-04-01 Epub Date: 2026-02-18 DOI:10.1016/j.ssc.2026.116371

Riddhi Desai, Yashasvi Naik, Disha Mehta, I.B. Patel

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Abstract

Formation of van der Waals heterostructures (vdWH) with superior properties has gained considerable attention in optoelectronic and photocatalytic applications. In present research, van der Waals heterostructure BiSF/GaSe has been investigated using first-principles calculations. The monolayers of BiSF and GaSe have been examined first and the outcome is compared with the vdWH. The possible stacking was assessed through first-principles calculations. The thermodynamic stability, electronic band structure, and optical response were thoroughly examined. The carrier migration from GaSe to the BiSF monolayer was verified through CDD. Based on band alignment analysis, Type-II indirect band gap has been confirmed. The optical properties show that from the absorption coefficient, the heterostructure shows higher light-absorption capacity than BiSF and GaSe monolayers, expanding from the visible to UV range, which shows its possible application in optoelectronic and photocatalytic fields.

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二维BiSF/GaSe范德华异质结构新出现的光电和光催化特性

具有优异性能的范德华异质结构（vdWH）的形成在光电和光催化领域得到了广泛的关注。本研究利用第一性原理计算研究了van der Waals异质结构BiSF/GaSe。首先研究了BiSF和GaSe的单层结构，并与vdWH进行了比较。通过第一性原理计算评估了可能的叠加。研究了该材料的热力学稳定性、电子能带结构和光学响应。通过CDD验证了载流子从GaSe到BiSF单层的迁移。基于带向分析，确定了ii型间接带隙。光学性质表明，从吸收系数来看，该异质结构比BiSF和GaSe单层具有更高的光吸收能力，从可见光范围扩展到紫外范围，显示了其在光电和光催化领域的可能应用。

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

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.