Avijit Ghosh , Nondon Lal Dey , Nasser S. Awwad , Abul Kashem Mohammad Yahia , Mohammad Shahjalal , Hala A. Ibrahium
{"title":"利用 DFT 和 SCAPS-1D 研究 Sr3AsBr3 包晶在拉伸和压缩应变下的电子、结构、光学和光伏性能","authors":"Avijit Ghosh , Nondon Lal Dey , Nasser S. Awwad , Abul Kashem Mohammad Yahia , Mohammad Shahjalal , Hala A. Ibrahium","doi":"10.1016/j.surfin.2024.105195","DOIUrl":null,"url":null,"abstract":"<div><div>A significant amount of interest in the field of solar energy has recently been generated by the remarkable optical, structural, and electronic attributes of inorganic perovskite-based substances. A thorough investigation was conducted on how tensile along with compressive strains influence the electronic and optical properties of halide perovskite Sr<sub>3</sub>AsBr<sub>3</sub>, utilizing FP-DFT. The PBE functional is used to determine the direct bandgap of 1.512 eV for unstrained Sr<sub>3</sub>AsBr<sub>3</sub> at the Γ position. The bandgap redshifts (1.216 eV at -4 % strain) under compressive strain and slightly increases (1.728 eV at +4 % strain) under tensile tension, causing the absorption coefficient to blueshift. The optical properties, including the functions of dielectric, electron energy loss function, and absorption coefficient, all indicate a considerable capacity for absorption in the area of the visible spectrum, and the band characteristics of this component agree with these qualities. We used Sr<sub>3</sub>AsBr<sub>3</sub> absorbers and CdS electron transport layers (ETL) with different thicknesses, defect densities, and doping concentrations to study solar power capabilities using the SCAPS-1D simulator. The most effective arrangement (at -4 % strain) had a fill factor (FF) of 86.76 %, a short-circuit current density (J<sub>SC</sub>) of 37.5593 mAcm<sup>−2</sup>, an open-circuit voltage (V<sub>OC</sub>) of 0.8712 V, and a power conversion efficiency (PCE) of 28.39 %. Our findings support additional research into Sr<sub>3</sub>AsBr<sub>3</sub>, a promising perovskite for optoelectronic uses.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"54 ","pages":"Article 105195"},"PeriodicalIF":5.7000,"publicationDate":"2024-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Examining the electronic, structural, optical, and photovoltaic capabilities of Sr3AsBr3 perovskite under tensile and compressive strains with DFT and SCAPS-1D\",\"authors\":\"Avijit Ghosh , Nondon Lal Dey , Nasser S. Awwad , Abul Kashem Mohammad Yahia , Mohammad Shahjalal , Hala A. Ibrahium\",\"doi\":\"10.1016/j.surfin.2024.105195\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>A significant amount of interest in the field of solar energy has recently been generated by the remarkable optical, structural, and electronic attributes of inorganic perovskite-based substances. A thorough investigation was conducted on how tensile along with compressive strains influence the electronic and optical properties of halide perovskite Sr<sub>3</sub>AsBr<sub>3</sub>, utilizing FP-DFT. The PBE functional is used to determine the direct bandgap of 1.512 eV for unstrained Sr<sub>3</sub>AsBr<sub>3</sub> at the Γ position. The bandgap redshifts (1.216 eV at -4 % strain) under compressive strain and slightly increases (1.728 eV at +4 % strain) under tensile tension, causing the absorption coefficient to blueshift. The optical properties, including the functions of dielectric, electron energy loss function, and absorption coefficient, all indicate a considerable capacity for absorption in the area of the visible spectrum, and the band characteristics of this component agree with these qualities. We used Sr<sub>3</sub>AsBr<sub>3</sub> absorbers and CdS electron transport layers (ETL) with different thicknesses, defect densities, and doping concentrations to study solar power capabilities using the SCAPS-1D simulator. The most effective arrangement (at -4 % strain) had a fill factor (FF) of 86.76 %, a short-circuit current density (J<sub>SC</sub>) of 37.5593 mAcm<sup>−2</sup>, an open-circuit voltage (V<sub>OC</sub>) of 0.8712 V, and a power conversion efficiency (PCE) of 28.39 %. Our findings support additional research into Sr<sub>3</sub>AsBr<sub>3</sub>, a promising perovskite for optoelectronic uses.</div></div>\",\"PeriodicalId\":22081,\"journal\":{\"name\":\"Surfaces and Interfaces\",\"volume\":\"54 \",\"pages\":\"Article 105195\"},\"PeriodicalIF\":5.7000,\"publicationDate\":\"2024-09-29\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Surfaces and Interfaces\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2468023024013518\",\"RegionNum\":2,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Surfaces and Interfaces","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2468023024013518","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Examining the electronic, structural, optical, and photovoltaic capabilities of Sr3AsBr3 perovskite under tensile and compressive strains with DFT and SCAPS-1D
A significant amount of interest in the field of solar energy has recently been generated by the remarkable optical, structural, and electronic attributes of inorganic perovskite-based substances. A thorough investigation was conducted on how tensile along with compressive strains influence the electronic and optical properties of halide perovskite Sr3AsBr3, utilizing FP-DFT. The PBE functional is used to determine the direct bandgap of 1.512 eV for unstrained Sr3AsBr3 at the Γ position. The bandgap redshifts (1.216 eV at -4 % strain) under compressive strain and slightly increases (1.728 eV at +4 % strain) under tensile tension, causing the absorption coefficient to blueshift. The optical properties, including the functions of dielectric, electron energy loss function, and absorption coefficient, all indicate a considerable capacity for absorption in the area of the visible spectrum, and the band characteristics of this component agree with these qualities. We used Sr3AsBr3 absorbers and CdS electron transport layers (ETL) with different thicknesses, defect densities, and doping concentrations to study solar power capabilities using the SCAPS-1D simulator. The most effective arrangement (at -4 % strain) had a fill factor (FF) of 86.76 %, a short-circuit current density (JSC) of 37.5593 mAcm−2, an open-circuit voltage (VOC) of 0.8712 V, and a power conversion efficiency (PCE) of 28.39 %. Our findings support additional research into Sr3AsBr3, a promising perovskite for optoelectronic uses.
期刊介绍:
The aim of the journal is to provide a respectful outlet for ''sound science'' papers in all research areas on surfaces and interfaces. We define sound science papers as papers that describe new and well-executed research, but that do not necessarily provide brand new insights or are merely a description of research results.
Surfaces and Interfaces publishes research papers in all fields of surface science which may not always find the right home on first submission to our Elsevier sister journals (Applied Surface, Surface and Coatings Technology, Thin Solid Films)