{"title":"基于第一原理计算的 BAs/InS 异质结的可调谐电子和光学特性。","authors":"Qianli Ma, Lei Ni, Duan Li, Yan Zhang","doi":"10.1088/1361-648X/ad8aba","DOIUrl":null,"url":null,"abstract":"<p><p>The geometric structure, electronic properties, and optical characteristics of BAs/InS heterostructures are investigated in the present study through the first-principles calculations of Density Functional Theory. The analysis shows that H1-stacking BAs/InS heterostructures with an interlayer distance of 3.6 Å have excellent stability compared with monolayer materials. Furthermore, this heterostructure is classified as a Type-II heterostructure, which promotes the formation of photo-generated electron-hole pairs. The band alignment, direction and magnitude of electronic transfer in BAs/InS heterostructures can be fine-tuned by applying the external electric field and stress, which can also induce a transition from Type-II to Type-I behavior, the indirect bandgap to direct bandgap also occurs. Moreover, absorption coefficient of the heterostructure can also be moderately enhanced and adjusted by external electric fields and stress. These findings suggest that BAs/InS heterostructures have potential applications in photoelectric detectors and laser technology.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.3000,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Tunable electronic and optical properties of BAs/InS heterojunction based on first-principles calculations.\",\"authors\":\"Qianli Ma, Lei Ni, Duan Li, Yan Zhang\",\"doi\":\"10.1088/1361-648X/ad8aba\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>The geometric structure, electronic properties, and optical characteristics of BAs/InS heterostructures are investigated in the present study through the first-principles calculations of Density Functional Theory. The analysis shows that H1-stacking BAs/InS heterostructures with an interlayer distance of 3.6 Å have excellent stability compared with monolayer materials. Furthermore, this heterostructure is classified as a Type-II heterostructure, which promotes the formation of photo-generated electron-hole pairs. The band alignment, direction and magnitude of electronic transfer in BAs/InS heterostructures can be fine-tuned by applying the external electric field and stress, which can also induce a transition from Type-II to Type-I behavior, the indirect bandgap to direct bandgap also occurs. Moreover, absorption coefficient of the heterostructure can also be moderately enhanced and adjusted by external electric fields and stress. These findings suggest that BAs/InS heterostructures have potential applications in photoelectric detectors and laser technology.</p>\",\"PeriodicalId\":16776,\"journal\":{\"name\":\"Journal of Physics: Condensed Matter\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.3000,\"publicationDate\":\"2024-11-11\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Physics: Condensed Matter\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://doi.org/10.1088/1361-648X/ad8aba\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"PHYSICS, CONDENSED MATTER\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Physics: Condensed Matter","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1088/1361-648X/ad8aba","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0
摘要
本研究通过密度泛函理论(DFT)的第一性原理计算,对 BAs/InS 异质结构的几何结构、电子特性和光学特性进行了研究。分析表明,与单层材料相比,层间距离为 3.6 Å 的 H1 叠层 BA/InS 异质结构具有出色的稳定性。此外,这种异质结构被归类为 II 型异质结构,可促进光生电子-空穴对的形成。通过施加外部电场和应力,可以微调 BAs/InS 异质结构中的带排列、电子转移方向和幅度,从而诱导其从 II 型行为过渡到 I 型行为,间接带隙到直接带隙也会发生。此外,异质结构的吸收系数也可以通过外加电场和应力得到适度增强和调整。这些发现表明,BAs/InS 异质结构在光电探测器和激光技术中具有潜在的应用前景。
Tunable electronic and optical properties of BAs/InS heterojunction based on first-principles calculations.
The geometric structure, electronic properties, and optical characteristics of BAs/InS heterostructures are investigated in the present study through the first-principles calculations of Density Functional Theory. The analysis shows that H1-stacking BAs/InS heterostructures with an interlayer distance of 3.6 Å have excellent stability compared with monolayer materials. Furthermore, this heterostructure is classified as a Type-II heterostructure, which promotes the formation of photo-generated electron-hole pairs. The band alignment, direction and magnitude of electronic transfer in BAs/InS heterostructures can be fine-tuned by applying the external electric field and stress, which can also induce a transition from Type-II to Type-I behavior, the indirect bandgap to direct bandgap also occurs. Moreover, absorption coefficient of the heterostructure can also be moderately enhanced and adjusted by external electric fields and stress. These findings suggest that BAs/InS heterostructures have potential applications in photoelectric detectors and laser technology.
期刊介绍:
Journal of Physics: Condensed Matter covers the whole of condensed matter physics including soft condensed matter and nanostructures. Papers may report experimental, theoretical and simulation studies. Note that papers must contain fundamental condensed matter science: papers reporting methods of materials preparation or properties of materials without novel condensed matter content will not be accepted.