Theoretical study on the photoelectric response properties of trilayer PtSe2/SnSeS/PtSe2 and SnSeS/PtSe2/SnSeS for digital media technology

IF 2.8 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2026-06-01 Epub Date: 2026-02-05 DOI:10.1016/j.chemphys.2026.113118

Zhaopeng Zhou , Anqi Jiang

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引用次数: 0

Abstract

Heterostructure-based photodetectors have garnered significant research attention owing to their superior electrical and photoresponsive properties. In the present study, the optoelectronic characteristics of trilayer PtSe₂/SnSeS/PtSe₂ and SnSeS/PtSe₂/SnSeS heterojunctions were systematically examined through first-principles calculations. The findings reveal that both trilayer heterojunctions exhibit indirect band gaps of 0.278 eV and 0.301 eV, respectively, along with type-II band alignment. Interfacial charge transfer within these trilayer heterojunctions induces a pronounced built-in electric field. Furthermore, the band gap values of the PtSe₂/SnSeS/PtSe₂ and SnSeS/PtSe₂/SnSeS heterojunctions can be modulated by biaxial strain, variations in interlayer spacing, and the application of external electric fields. The absorption coefficient peaks for the trilayer heterojunctions attain magnitudes of 1.81 × 10⁵ cm⁻¹ and 1.83 × 10⁵ cm⁻¹, respectively. These results underscore the promising potential of trilayer PtSe₂/SnSeS/PtSe₂ and SnSeS/PtSe₂/SnSeS heterostructures for deployment in advanced optoelectronic devices with enhanced performance.

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三层PtSe2/SnSeS/PtSe2和SnSeS/PtSe2/SnSeS用于数字媒体技术的光电响应特性的理论研究

基于异质结构的光电探测器由于其优越的电学和光响应特性而引起了广泛的研究关注。本研究通过第一性原理计算系统地考察了PtSe2/SnSeS/PtSe2和SnSeS/PtSe2/SnSeS异质结的光电特性。结果表明，这两种三层异质结的间接带隙分别为0.278 eV和0.301 eV，并伴有ii型带对准。在这些三层异质结内的界面电荷转移引起一个明显的内置电场。此外，PtSe2/SnSeS/PtSe2和SnSeS/PtSe2/SnSeS异质结的带隙值可以通过双轴应变、层间距变化和外加电场的作用来调节。三层异质结的吸收系数峰分别达到1.81 × 105 cm−1和1.83 × 105 cm−1。这些结果强调了三层PtSe2/SnSeS/PtSe2和SnSeS/PtSe2/SnSeS异质结构在高性能先进光电器件中的应用潜力。

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

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.