InSb/Janus MoSSe van der Waals heterostructure: First-principles calculation study of electronic structure and optical properties

IF 2.1 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Solid State Communications Pub Date : 2025-03-13 DOI:10.1016/j.ssc.2025.115921
Xuebing Qin , Xuewen Wang , Yingying Zhao , Shengyun Ye , Muhammad Hilal , Jie Guo , Weibin Zhang
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Abstract

The Janus MoSSe and InSb monolayers exhibit direct bandgaps of 1.60 eV and 0.70 eV, respectively, positioning them as promising candidates for optoelectronic applications. The InSb/Janus MoSSe van der Waals heterojunction is characterized as a direct bandgap semiconductor with a bandgap of 0.56 eV, classifying it as a Type II heterojunction. Computational density of states analysis reveals that the valence band maximum is predominantly derived from the Sb 5s orbital. In contrast, the conduction band minimum is attributed to the hybridization of Mo 4d orbitals. As the interlayer spacing increases, the band gap gradually decreases and stabilizes at approximately 0.36 eV, whereas a reduction in spacing progressively narrows the band gap, ultimately inducing metallic characteristics. The work function of the Janus MoSSe monolayer is determined to be 5.57 eV, contrasting with the 4.79 eV work function of the InSb monolayer, yielding a composite work function of 5.15 eV for the heterojunction. Differential charge density analysis indicates electron transfer from the InSb monolayer to the Janus MoSSe layer, facilitating charge separation and transfer. Optical property investigations demonstrate that the InSb monolayer predominantly absorbs in the infrared and visible spectra. In contrast, the Janus MoSSe monolayer exhibits significant absorption in the visible and near-ultraviolet regions. Notably, the InSb/Janus MoSSe heterojunction synergistically integrates the optical advantages of its constituents, enabling broad-spectrum photon absorption spanning the infrared, visible, near-ultraviolet, and far-ultraviolet regions. These findings provide valuable theoretical insights, paving the way for advanced applications of the InSb/Janus MoSSe van der Waals heterojunction in next-generation optoelectronic devices.
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来源期刊
Solid State Communications
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.
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