Exploration of Sn-based janus materials for emerging renewable energy applications

IF 2.8 3区物理与天体物理 Q2 PHYSICS, CONDENSED MATTER

Physica B-condensed Matter Pub Date : 2024-11-19 DOI:10.1016/j.physb.2024.416755

Abdul Wahab , Farooq Ali , Mazia Asghar , Hamid Ullah , Sohail Iftikhar , Young-Han Shin , Ramesh Sharma , Essam A. Al-Ammar

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Abstract

We investigated the electronic structure, optical, and thermoelectric characteristics of the Janus SnXY (X≠Y= O, S, Se) compounds. We observed from our calculations that all the configurations exhibits dynamical stability due to lower formation energies. Interestingly, we estimate direct band gaps of 1.91 eV for SnO₂, 2.44 eV for SnSeO, and 1.86 eV for SnSO, highlighting their potential for optoelectronic uses due to reduced energy loss. Furthermore, SnS₂, SnSe₂, and SnSeS display indirect band gaps of 2.26 eV, 1.20 eV, and 1.66 eV, respectively. The prominent absorption peaks confirm the direct transition of electrons from the valence band to the conduction band. Thermoelectric application performance is critically dependent on the figure of merit (ZT). Our predicted results show that the Sn-based janus materials enhances the ZT value, for instance the ZT of SnSeO (1.24) at higher temperature.

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探索用于新兴可再生能源应用的锡基 janus 材料

我们研究了 Janus SnXY（X≠Y= O、S、Se）化合物的电子结构、光学和热电特性。我们从计算中观察到，由于形成能量较低，所有构型都表现出动态稳定性。有趣的是，我们估计 SnO₂、SnSeO 和 SnSO 的直接带隙分别为 1.91 eV、2.44 eV 和 1.86 eV。此外，SnS₂、SnSe₂ 和 SnSeS 的间接带隙分别为 2.26 eV、1.20 eV 和 1.66 eV。突出的吸收峰证实了电子从价带直接过渡到导带。热电应用性能主要取决于优点系数（ZT）。我们的预测结果表明，锡基 janus 材料能提高 ZT 值，例如 SnSeO 在较高温度下的 ZT 值为 1.24。

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

Physica B-condensed Matter 物理-物理：凝聚态物理

CiteScore

4.90

自引率

7.10%

发文量

703

审稿时长

44 days

期刊介绍： Physica B: Condensed Matter comprises all condensed matter and material physics that involve theoretical, computational and experimental work. Papers should contain further developments and a proper discussion on the physics of experimental or theoretical results in one of the following areas: -Magnetism -Materials physics -Nanostructures and nanomaterials -Optics and optical materials -Quantum materials -Semiconductors -Strongly correlated systems -Superconductivity -Surfaces and interfaces