{"title":"Effect of different doping concentrations of X (X = O, Se, Te) on the electronic and optical properties of single layer WS2","authors":"Yansong Mu, Guili Liu, Jianlin He, Xuewen Gao, Yvling Chen, Jingwei Zhao, Guoying Zhang","doi":"10.1142/s0217984924502907","DOIUrl":null,"url":null,"abstract":"<p>In this paper, we study the effects of different doping concentrations of O, Se, and Te atoms on the electronic structure and optical properties of single layer WS<sub>2</sub> based on the density generalization theory of the first principles. The most stable structure. The system doped with Te atoms shows a shift from direct to indirect band gap, and the band gap of the system doped with Se atoms increases slightly. When investigating the optical properties, we also found that the absorption of light in each doped system mostly occurs in the ultraviolet region, and the absorption of light in the system doped with O atoms decreases, while the absorption of light in the system doped with Se and Te atoms changes with different frequencies. The reflectivity is higher than the intrinsic state.</p>","PeriodicalId":18570,"journal":{"name":"Modern Physics Letters B","volume":"43 1","pages":""},"PeriodicalIF":1.8000,"publicationDate":"2024-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Modern Physics Letters B","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1142/s0217984924502907","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, APPLIED","Score":null,"Total":0}
引用次数: 0
Abstract
In this paper, we study the effects of different doping concentrations of O, Se, and Te atoms on the electronic structure and optical properties of single layer WS2 based on the density generalization theory of the first principles. The most stable structure. The system doped with Te atoms shows a shift from direct to indirect band gap, and the band gap of the system doped with Se atoms increases slightly. When investigating the optical properties, we also found that the absorption of light in each doped system mostly occurs in the ultraviolet region, and the absorption of light in the system doped with O atoms decreases, while the absorption of light in the system doped with Se and Te atoms changes with different frequencies. The reflectivity is higher than the intrinsic state.
本文基于第一性原理的密度泛函理论，研究了不同浓度的 O、Se 和 Te 原子掺杂对单层 WS2 电子结构和光学性质的影响。最稳定的结构。掺杂了 Te 原子的体系出现了从直接带隙到间接带隙的转变，而掺杂了 Se 原子的体系的带隙则略有增加。在研究光学性质时，我们还发现各掺杂体系对光的吸收大多发生在紫外区，掺杂 O 原子的体系对光的吸收减少，而掺杂 Se 原子和 Te 原子的体系对光的吸收随着频率的不同而变化。反射率高于本征态。
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