M. Agouri, H. Ouhenou, A. Waqdim, A. Zaghrane, E. Darkaoui, A. Abbassi, B. Manaut, Souad Taj, M. Driouich
{"title":"新型无机无铅卤化物包晶的稳定性、光伏和热电特性的计算研究","authors":"M. Agouri, H. Ouhenou, A. Waqdim, A. Zaghrane, E. Darkaoui, A. Abbassi, B. Manaut, Souad Taj, M. Driouich","doi":"10.1209/0295-5075/ad2cb7","DOIUrl":null,"url":null,"abstract":"\n Due to their rich and extraordinary properties, halide perovskites have gained attention over time for their applications in thermoelectric and solar cells. Here, several physicalproperties (stability, photovoltaic, and thermoelectric) of inorganic halide perovskites XZnI3(X = Na; K; Rb; Cs) are predicted using the density functional theory (DFT) within the Wien2k code. The optimization of structural parameters have been calculated using PBE-GGA approach. The tolerance factor, Born criteria, phonon dispersion, and negative formation energy show the formation and stability of these studied materials in the ideal cubic structure. Additionally, the modified Becke-Johnson method is applied for optoelectronic and transport properties. All compounds exhibit the nature of indirect band gap semiconductors with better absorption in the visible and ultraviolet regions ($>10^5 cm^{1}$). The transport properties present high electrical conductivity, large Seebeck coefficient, and good (PF, ZT) factors for all these materials. Finally, all these properties of inorganic halide perovskites open up new possibilities for efficient applications in thermoelectric and solar cells.","PeriodicalId":503117,"journal":{"name":"Europhysics Letters","volume":"38 4","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2024-02-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Computational study of stability, photovoltaic, and thermoelectric properties of new inorganic lead-free halide perovskites\",\"authors\":\"M. Agouri, H. Ouhenou, A. Waqdim, A. Zaghrane, E. Darkaoui, A. Abbassi, B. Manaut, Souad Taj, M. Driouich\",\"doi\":\"10.1209/0295-5075/ad2cb7\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"\\n Due to their rich and extraordinary properties, halide perovskites have gained attention over time for their applications in thermoelectric and solar cells. Here, several physicalproperties (stability, photovoltaic, and thermoelectric) of inorganic halide perovskites XZnI3(X = Na; K; Rb; Cs) are predicted using the density functional theory (DFT) within the Wien2k code. The optimization of structural parameters have been calculated using PBE-GGA approach. The tolerance factor, Born criteria, phonon dispersion, and negative formation energy show the formation and stability of these studied materials in the ideal cubic structure. Additionally, the modified Becke-Johnson method is applied for optoelectronic and transport properties. All compounds exhibit the nature of indirect band gap semiconductors with better absorption in the visible and ultraviolet regions ($>10^5 cm^{1}$). The transport properties present high electrical conductivity, large Seebeck coefficient, and good (PF, ZT) factors for all these materials. Finally, all these properties of inorganic halide perovskites open up new possibilities for efficient applications in thermoelectric and solar cells.\",\"PeriodicalId\":503117,\"journal\":{\"name\":\"Europhysics Letters\",\"volume\":\"38 4\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-02-23\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Europhysics Letters\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1209/0295-5075/ad2cb7\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Europhysics Letters","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1209/0295-5075/ad2cb7","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Computational study of stability, photovoltaic, and thermoelectric properties of new inorganic lead-free halide perovskites
Due to their rich and extraordinary properties, halide perovskites have gained attention over time for their applications in thermoelectric and solar cells. Here, several physicalproperties (stability, photovoltaic, and thermoelectric) of inorganic halide perovskites XZnI3(X = Na; K; Rb; Cs) are predicted using the density functional theory (DFT) within the Wien2k code. The optimization of structural parameters have been calculated using PBE-GGA approach. The tolerance factor, Born criteria, phonon dispersion, and negative formation energy show the formation and stability of these studied materials in the ideal cubic structure. Additionally, the modified Becke-Johnson method is applied for optoelectronic and transport properties. All compounds exhibit the nature of indirect band gap semiconductors with better absorption in the visible and ultraviolet regions ($>10^5 cm^{1}$). The transport properties present high electrical conductivity, large Seebeck coefficient, and good (PF, ZT) factors for all these materials. Finally, all these properties of inorganic halide perovskites open up new possibilities for efficient applications in thermoelectric and solar cells.