Effect of biaxial tensile strain on the photovoltaic properties of O-doped monolayer SnSe2: a first-principles study

IF 1.8 4区化学 Q3 CHEMISTRY, PHYSICAL

Surface Science Pub Date : 2025-08-13 DOI:10.1016/j.susc.2025.122829

Xinning Li, Lu Yang, Hangqing Wu, Liqun Wu, Ruiyuan Li

{"title":"Effect of biaxial tensile strain on the photovoltaic properties of O-doped monolayer SnSe2: a first-principles study","authors":"Xinning Li, Lu Yang, Hangqing Wu, Liqun Wu, Ruiyuan Li","doi":"10.1016/j.susc.2025.122829","DOIUrl":null,"url":null,"abstract":"<div><div>In this study, we investigate the synergistic modulation mechanism of non-metallic element O doping and biaxial tensile strain on the electronic structure and optical properties of monolayer SnSe<sub>2</sub> materials based on DFT. In particular, oxygen doping can transform SnSe<sub>2</sub> from an indirect bandgap to a direct bandgap, thus improving its photoelectric conversion efficiency. After applying biaxial tensile strains (2 %-8 %), the bandgap of the O-doped system shows a nonlinear change, which increases to 0.458 eV at 4 % strain and maintains semiconducting properties. In terms of optical properties, O- doped with strain regime significantly improves static dielectric constant (up to 4.03 at 8 % strain) and the light absorption efficiency, and the reflectance in the UV region decrease to 0.13, indicating a significant enhancement of the photovoltaic conversion performance. It has been shown that the 2D Materials semiconductor SnSe<sub>2</sub> can significantly improve the carrier mobility and light absorption efficiency of the material in the doping and stretching regime, which lays the foundation for the development of high-efficiency optoelectronic devices.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"762 ","pages":"Article 122829"},"PeriodicalIF":1.8000,"publicationDate":"2025-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Surface Science","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0039602825001360","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

Abstract

In this study, we investigate the synergistic modulation mechanism of non-metallic element O doping and biaxial tensile strain on the electronic structure and optical properties of monolayer SnSe₂ materials based on DFT. In particular, oxygen doping can transform SnSe₂ from an indirect bandgap to a direct bandgap, thus improving its photoelectric conversion efficiency. After applying biaxial tensile strains (2 %-8 %), the bandgap of the O-doped system shows a nonlinear change, which increases to 0.458 eV at 4 % strain and maintains semiconducting properties. In terms of optical properties, O- doped with strain regime significantly improves static dielectric constant (up to 4.03 at 8 % strain) and the light absorption efficiency, and the reflectance in the UV region decrease to 0.13, indicating a significant enhancement of the photovoltaic conversion performance. It has been shown that the 2D Materials semiconductor SnSe₂ can significantly improve the carrier mobility and light absorption efficiency of the material in the doping and stretching regime, which lays the foundation for the development of high-efficiency optoelectronic devices.

查看原文本刊更多论文

双轴拉伸应变对o掺杂单层SnSe2光电性能影响的第一性原理研究

在这项研究中，我们研究了非金属元素O掺杂和双轴拉伸应变对基于DFT的单层SnSe2材料的电子结构和光学性质的协同调制机制。特别是，氧掺杂可以将SnSe2从间接带隙转变为直接带隙，从而提高其光电转换效率。在施加双轴拉伸应变（2% ~ 8%）后，掺o体系的带隙呈现非线性变化，在4%应变下增加到0.458 eV，并保持半导体性能。光学性能方面，应变掺O显著提高了材料的静态介电常数（8%应变下可达4.03）和光吸收效率，紫外区反射率降至0.13，光伏转换性能显著增强。研究表明，在掺杂和拉伸状态下，2D Materials半导体SnSe2可以显著提高材料的载流子迁移率和光吸收效率，这为开发高效光电器件奠定了基础。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Surface Science 化学-物理：凝聚态物理

CiteScore

3.30

自引率

5.30%

发文量

137

审稿时长

25 days

期刊介绍： Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to: • model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions • nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena • reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization • phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization • surface reactivity for environmental protection and pollution remediation • interactions at surfaces of soft matter, including polymers and biomaterials. Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.