{"title":"利用 DFT 研究新型双包晶石 K2AgBiI6 的结构、电子和光学特性","authors":"Mohamed Karouchi, Abdelkebir Ejjabli, Omar Bajjou, Jamal Guerroum, Mohamed Al-Hattab, Mohamed A. Basyooni-M. Kabatas, Khalid Rahmani, Youssef Lachtioui","doi":"10.3389/fmats.2024.1448400","DOIUrl":null,"url":null,"abstract":"In this groundbreaking study, we unveil the remarkable structural, electronic, and optical Properties of the newly discovered double perovskite material, K<jats:sub>2</jats:sub>AgBiI<jats:sub>6</jats:sub>, presenting a paradigm shift in materials science. The unique crystal structure and diverse atomic interactions inherent in this double perovskite make it an up-and-coming candidate for various technological applications, particularly in photovoltaics; owing to its stability and resistance to heat and humidity, we aim to shed light on the extraordinary potential of K<jats:sub>2</jats:sub>AgBiI<jats:sub>6</jats:sub>. Our study provides valuable insights for researchers engaged in tailored material design. We anticipate that the exceptional electronic properties of K<jats:sub>2</jats:sub>AgBiI<jats:sub>6</jats:sub> will not only redefine the boundaries of materials engineering but also catalyze unprecedented advances in sustainable technology. Employing the powerful computational tool CASTEP, we conducted detailed electronic structure calculations within the framework of Density Functional Theory (DFT) to unravel the electronic properties of the double perovskite K<jats:sub>2</jats:sub>AgBiI<jats:sub>6</jats:sub>. Our investigation thoroughly explored structural properties, band structure, total density of states (DOS), and partial density of states (PDOS). Furthermore, we systematically examined the influence of different exchange-correlation functionals, including LDA, GGA, and m-GGA, on the electronic and optical features of the material by presenting a comparative analysis of these approximations.","PeriodicalId":12524,"journal":{"name":"Frontiers in Materials","volume":null,"pages":null},"PeriodicalIF":2.6000,"publicationDate":"2024-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Investigating the structural, electronic, and optical properties of the novel double perovskite K2AgBiI6 using DFT\",\"authors\":\"Mohamed Karouchi, Abdelkebir Ejjabli, Omar Bajjou, Jamal Guerroum, Mohamed Al-Hattab, Mohamed A. Basyooni-M. Kabatas, Khalid Rahmani, Youssef Lachtioui\",\"doi\":\"10.3389/fmats.2024.1448400\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"In this groundbreaking study, we unveil the remarkable structural, electronic, and optical Properties of the newly discovered double perovskite material, K<jats:sub>2</jats:sub>AgBiI<jats:sub>6</jats:sub>, presenting a paradigm shift in materials science. The unique crystal structure and diverse atomic interactions inherent in this double perovskite make it an up-and-coming candidate for various technological applications, particularly in photovoltaics; owing to its stability and resistance to heat and humidity, we aim to shed light on the extraordinary potential of K<jats:sub>2</jats:sub>AgBiI<jats:sub>6</jats:sub>. Our study provides valuable insights for researchers engaged in tailored material design. We anticipate that the exceptional electronic properties of K<jats:sub>2</jats:sub>AgBiI<jats:sub>6</jats:sub> will not only redefine the boundaries of materials engineering but also catalyze unprecedented advances in sustainable technology. Employing the powerful computational tool CASTEP, we conducted detailed electronic structure calculations within the framework of Density Functional Theory (DFT) to unravel the electronic properties of the double perovskite K<jats:sub>2</jats:sub>AgBiI<jats:sub>6</jats:sub>. Our investigation thoroughly explored structural properties, band structure, total density of states (DOS), and partial density of states (PDOS). Furthermore, we systematically examined the influence of different exchange-correlation functionals, including LDA, GGA, and m-GGA, on the electronic and optical features of the material by presenting a comparative analysis of these approximations.\",\"PeriodicalId\":12524,\"journal\":{\"name\":\"Frontiers in Materials\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.6000,\"publicationDate\":\"2024-09-03\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Frontiers in Materials\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.3389/fmats.2024.1448400\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Frontiers in Materials","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.3389/fmats.2024.1448400","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Investigating the structural, electronic, and optical properties of the novel double perovskite K2AgBiI6 using DFT
In this groundbreaking study, we unveil the remarkable structural, electronic, and optical Properties of the newly discovered double perovskite material, K2AgBiI6, presenting a paradigm shift in materials science. The unique crystal structure and diverse atomic interactions inherent in this double perovskite make it an up-and-coming candidate for various technological applications, particularly in photovoltaics; owing to its stability and resistance to heat and humidity, we aim to shed light on the extraordinary potential of K2AgBiI6. Our study provides valuable insights for researchers engaged in tailored material design. We anticipate that the exceptional electronic properties of K2AgBiI6 will not only redefine the boundaries of materials engineering but also catalyze unprecedented advances in sustainable technology. Employing the powerful computational tool CASTEP, we conducted detailed electronic structure calculations within the framework of Density Functional Theory (DFT) to unravel the electronic properties of the double perovskite K2AgBiI6. Our investigation thoroughly explored structural properties, band structure, total density of states (DOS), and partial density of states (PDOS). Furthermore, we systematically examined the influence of different exchange-correlation functionals, including LDA, GGA, and m-GGA, on the electronic and optical features of the material by presenting a comparative analysis of these approximations.
期刊介绍:
Frontiers in Materials is a high visibility journal publishing rigorously peer-reviewed research across the entire breadth of materials science and engineering. This interdisciplinary open-access journal is at the forefront of disseminating and communicating scientific knowledge and impactful discoveries to researchers across academia and industry, and the public worldwide.
Founded upon a research community driven approach, this Journal provides a balanced and comprehensive offering of Specialty Sections, each of which has a dedicated Editorial Board of leading experts in the respective field.