Shikha Sharma, Hansraj Karwasara, K. Khan, A. Soni, U. Ahuja, J. Sahariya
{"title":"HgSiP2黄铜矿的结构和光学特性:DFT","authors":"Shikha Sharma, Hansraj Karwasara, K. Khan, A. Soni, U. Ahuja, J. Sahariya","doi":"10.1109/incet54531.2022.9824502","DOIUrl":null,"url":null,"abstract":"The optoelectronic properties of HgSiP2 chalcopyrite compound are studied by employing density functional theory (DFT). The electronic properties such as band gap, density of states spectra are determined by TranBlaha modified Becke Johnson potential approximation using the Wien2k code. The calculated band structure and band gap value 1.513 eV reveals that HgSiP2 are semiconductor with direct band gap nature. The obtained values of real and imaginary dielectric spectra, reflectivity, refractivity and absorption reveal the feasibility of this compound in photovoltaic applications.","PeriodicalId":194665,"journal":{"name":"2022 3rd International Conference for Emerging Technology (INCET)","volume":"31 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2022-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Structural and Optical Characteristics of HgSiP2 Chalcopyrite: DFT\",\"authors\":\"Shikha Sharma, Hansraj Karwasara, K. Khan, A. Soni, U. Ahuja, J. Sahariya\",\"doi\":\"10.1109/incet54531.2022.9824502\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The optoelectronic properties of HgSiP2 chalcopyrite compound are studied by employing density functional theory (DFT). The electronic properties such as band gap, density of states spectra are determined by TranBlaha modified Becke Johnson potential approximation using the Wien2k code. The calculated band structure and band gap value 1.513 eV reveals that HgSiP2 are semiconductor with direct band gap nature. The obtained values of real and imaginary dielectric spectra, reflectivity, refractivity and absorption reveal the feasibility of this compound in photovoltaic applications.\",\"PeriodicalId\":194665,\"journal\":{\"name\":\"2022 3rd International Conference for Emerging Technology (INCET)\",\"volume\":\"31 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2022-05-27\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"2022 3rd International Conference for Emerging Technology (INCET)\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1109/incet54531.2022.9824502\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"2022 3rd International Conference for Emerging Technology (INCET)","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1109/incet54531.2022.9824502","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Structural and Optical Characteristics of HgSiP2 Chalcopyrite: DFT
The optoelectronic properties of HgSiP2 chalcopyrite compound are studied by employing density functional theory (DFT). The electronic properties such as band gap, density of states spectra are determined by TranBlaha modified Becke Johnson potential approximation using the Wien2k code. The calculated band structure and band gap value 1.513 eV reveals that HgSiP2 are semiconductor with direct band gap nature. The obtained values of real and imaginary dielectric spectra, reflectivity, refractivity and absorption reveal the feasibility of this compound in photovoltaic applications.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
