仪器传感器用TiS2/WS2层状异质结材料的应变工程：DFT研究

IF 2.4 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2025-09-21 DOI:10.1016/j.chemphys.2025.112950

Yang Zhou

{"title":"仪器传感器用TiS2/WS2层状异质结材料的应变工程：DFT研究","authors":"Yang Zhou","doi":"10.1016/j.chemphys.2025.112950","DOIUrl":null,"url":null,"abstract":"<div><div>Two-dimensional nanomaterials, due to their excellent and tunable optoelectronic properties, show broad prospects in the field of smart musical instrument sensors. In this study, first-principles calculations were employed to systematically investigate the structural, electronic, and optical properties of TiS2/WS2 layered heterojunctions, including TiS2/WS2, TiS2/WS2/TiS2, and WS2/TiS2/WS2. The results indicate that all three heterojunctions are indirect bandgap semiconductors, with bandgaps of 0.358 eV, 0.097 eV, and 0.122 eV, respectively. Significant charge transfer occurs at the heterojunction interfaces, with electrons directionally migrating from the WS2 layer to the TiS2 layer, and the transferred charge ranging from 0.27 |e| to 0.41 |e|. Strain effectively modulates the bandgap; when a 6 % tensile strain is applied, all systems transition to a metallic state. Optical analysis reveals that the TiS2/WS2/TiS2 heterojunction exhibits an absorption coefficient as high as 1.82 × 105 cm−1, and strain can induce a blue shift (compression) or red shift (tension) of the absorption peaks. This work significantly advances the application of two-dimensional materials in smart cello instruments.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112950"},"PeriodicalIF":2.4000,"publicationDate":"2025-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Strain engineering of TiS2/WS2 layered heterojunction materials for instrument sensors: A DFT study\",\"authors\":\"Yang Zhou\",\"doi\":\"10.1016/j.chemphys.2025.112950\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Two-dimensional nanomaterials, due to their excellent and tunable optoelectronic properties, show broad prospects in the field of smart musical instrument sensors. In this study, first-principles calculations were employed to systematically investigate the structural, electronic, and optical properties of TiS2/WS2 layered heterojunctions, including TiS2/WS2, TiS2/WS2/TiS2, and WS2/TiS2/WS2. The results indicate that all three heterojunctions are indirect bandgap semiconductors, with bandgaps of 0.358 eV, 0.097 eV, and 0.122 eV, respectively. Significant charge transfer occurs at the heterojunction interfaces, with electrons directionally migrating from the WS2 layer to the TiS2 layer, and the transferred charge ranging from 0.27 |e| to 0.41 |e|. Strain effectively modulates the bandgap; when a 6 % tensile strain is applied, all systems transition to a metallic state. Optical analysis reveals that the TiS2/WS2/TiS2 heterojunction exhibits an absorption coefficient as high as 1.82 × 105 cm−1, and strain can induce a blue shift (compression) or red shift (tension) of the absorption peaks. This work significantly advances the application of two-dimensional materials in smart cello instruments.</div></div>\",\"PeriodicalId\":272,\"journal\":{\"name\":\"Chemical Physics\",\"volume\":\"601 \",\"pages\":\"Article 112950\"},\"PeriodicalIF\":2.4000,\"publicationDate\":\"2025-09-21\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Physics\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0301010425003519\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0301010425003519","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

摘要

二维纳米材料以其优异的光电特性和可调特性，在智能乐器传感器领域显示出广阔的应用前景。本研究采用第一性原理计算方法系统研究了TiS2/WS2、TiS2/WS2/TiS2和WS2/TiS2/WS2层状异质结的结构、电子和光学性质。结果表明，三种异质结均为间接带隙半导体，带隙分别为0.358 eV、0.097 eV和0.122 eV。在异质结界面处发生了明显的电荷转移，电子从WS2层向TiS2层定向迁移，转移的电荷范围为0.27 |e| ~ 0.41 |e|。应变能有效调节带隙；当施加6%的拉伸应变时，所有体系都转变为金属状态。光学分析表明，TiS2/WS2/TiS2异质结的吸收系数高达1.82 × 105 cm−1，应变可以引起吸收峰的蓝移（压缩）或红移（张力）。这项工作显著推进了二维材料在智能大提琴乐器中的应用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

Strain engineering of TiS2/WS2 layered heterojunction materials for instrument sensors: A DFT study

Two-dimensional nanomaterials, due to their excellent and tunable optoelectronic properties, show broad prospects in the field of smart musical instrument sensors. In this study, first-principles calculations were employed to systematically investigate the structural, electronic, and optical properties of TiS₂/WS₂ layered heterojunctions, including TiS₂/WS₂, TiS₂/WS₂/TiS₂, and WS₂/TiS₂/WS₂. The results indicate that all three heterojunctions are indirect bandgap semiconductors, with bandgaps of 0.358 eV, 0.097 eV, and 0.122 eV, respectively. Significant charge transfer occurs at the heterojunction interfaces, with electrons directionally migrating from the WS₂ layer to the TiS₂ layer, and the transferred charge ranging from 0.27 |e| to 0.41 |e|. Strain effectively modulates the bandgap; when a 6 % tensile strain is applied, all systems transition to a metallic state. Optical analysis reveals that the TiS₂/WS₂/TiS₂ heterojunction exhibits an absorption coefficient as high as 1.82 × 10⁵ cm⁻¹, and strain can induce a blue shift (compression) or red shift (tension) of the absorption peaks. This work significantly advances the application of two-dimensional materials in smart cello instruments.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

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.