第一性原理计算研究：ZrS2/CdSe异质结的可调谐性和光学性质

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2025-05-13 DOI:10.1016/j.chemphys.2025.112758

Dan Li , Xing Wei , Wentao Luo , Yan Zhang , Yun Yang , Jian Liu , Ye Tian , Li Duan

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引用次数: 0

摘要

本研究采用第一性原理计算研究了ZrS2/CdSe异质结的几何、电子和光学性质。最稳定的结构是在层间距为3.29 Å （T1）时实现的，其直接带隙为0.85 eV，小于单个单层，并形成ii型带对准。在外加电场作用下，波段排列由ii型转变为i型。此外，从- 10%到8%的双轴应变可诱导半导体到金属的转变，显示其在光探测和发光二极管中的潜力。与单层膜相比，异质结具有更强的紫外吸收，其吸收特性可通过电场和应变有效调制。这些可调谐的电子和光学特性使ZrS2/CdSe异质结成为先进光电技术的有希望的候选者。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

First-principles calculations study:The tunability and optical properties of the ZrS2/CdSe heterojunction

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First-principles calculations study:The tunability and optical properties of the ZrS2/CdSe heterojunction

This research employed first-principles calculations to investigate the geometric, electronic, and optical properties of the ZrS₂/CdSe heterojunction. The most stable configuration is achieved at an interlayer spacing of 3.29 Å (T1), featuring a direct bandgap of 0.85 eV, smaller than the individual monolayers, and forming a Type-II band alignment. Under an applied electric field, the band alignment transitions from Type-II to Type-I. Additionally, biaxial strain ranging from −10 % to 8 % induces a semiconductor-to-metal transition, showcasing its potential in photodetection and light-emitting diodes. The heterojunction demonstrates stronger ultraviolet absorption compared to the monolayers, with absorption properties effectively modulated by electric fields and strain. These tunable electronic and optical characteristics make the ZrS₂/CdSe heterojunction a promising candidate for advanced optoelectronic technologies.

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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.