{"title":"新型卤化物双钙钛矿Cs2CaGeI6的结构、弹性、光电、热力学和热电性质：第一性原理研究","authors":"Chikh Ali Hadji, Amina Arrar, Mohamed Ghaleb, Otmane Zerrouki, Hadjer Bendjilali","doi":"10.1140/epjb/s10051-025-00949-8","DOIUrl":null,"url":null,"abstract":"<div><p>The structural, elastic, optical, thermodynamic, and thermoelectri<b>c</b> properties of Cs<sub>2</sub>CaGeI<sub>6</sub> double perovskite were investigated using density functional theory simulations. The calculations show that the material is elastically stable and isotropic. Furthermore, with an endurance factor of <i>t</i> = 0.89 and an energy of formation of <i>Ef</i> = − 0.97 Ev. Our calculations demonstrate the high structural stability of perovskite materials. GGA-PBE and TB-mBJ are used to approximate the electrical properties while introducing spin–orbit coupling. The compound's high absorption and indirect bandgap semiconductor capabilities make it a prospective rival for solar cells. The thermal characteristics for temperatures between 50 and 1000 K were investigated using the BoltzTraP algorithm. Furthermore, we used the Gibbs software to compute the thermodynamic characteristics of Cs<sub>2</sub>CaGeI<sub>6</sub> double halide perovskite. Additionally, the studied Cs<sub>2</sub>CaGeI<sub>6</sub> combination has a good figure of merit at room temperature, suggesting that its thermodynamic and thermoelectric properties offer potential for use in thermoelectric technology.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 5","pages":""},"PeriodicalIF":1.6000,"publicationDate":"2025-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Structural, elastic, optoelectronic, thermodynamic and thermoelectric properties of the new halide double perovskite Cs2CaGeI6: first-principles study\",\"authors\":\"Chikh Ali Hadji, Amina Arrar, Mohamed Ghaleb, Otmane Zerrouki, Hadjer Bendjilali\",\"doi\":\"10.1140/epjb/s10051-025-00949-8\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The structural, elastic, optical, thermodynamic, and thermoelectri<b>c</b> properties of Cs<sub>2</sub>CaGeI<sub>6</sub> double perovskite were investigated using density functional theory simulations. The calculations show that the material is elastically stable and isotropic. Furthermore, with an endurance factor of <i>t</i> = 0.89 and an energy of formation of <i>Ef</i> = − 0.97 Ev. Our calculations demonstrate the high structural stability of perovskite materials. GGA-PBE and TB-mBJ are used to approximate the electrical properties while introducing spin–orbit coupling. The compound's high absorption and indirect bandgap semiconductor capabilities make it a prospective rival for solar cells. The thermal characteristics for temperatures between 50 and 1000 K were investigated using the BoltzTraP algorithm. Furthermore, we used the Gibbs software to compute the thermodynamic characteristics of Cs<sub>2</sub>CaGeI<sub>6</sub> double halide perovskite. Additionally, the studied Cs<sub>2</sub>CaGeI<sub>6</sub> combination has a good figure of merit at room temperature, suggesting that its thermodynamic and thermoelectric properties offer potential for use in thermoelectric technology.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>\",\"PeriodicalId\":787,\"journal\":{\"name\":\"The European Physical Journal B\",\"volume\":\"98 5\",\"pages\":\"\"},\"PeriodicalIF\":1.6000,\"publicationDate\":\"2025-05-23\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"The European Physical Journal B\",\"FirstCategoryId\":\"4\",\"ListUrlMain\":\"https://link.springer.com/article/10.1140/epjb/s10051-025-00949-8\",\"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":"The European Physical Journal B","FirstCategoryId":"4","ListUrlMain":"https://link.springer.com/article/10.1140/epjb/s10051-025-00949-8","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}
Structural, elastic, optoelectronic, thermodynamic and thermoelectric properties of the new halide double perovskite Cs2CaGeI6: first-principles study
The structural, elastic, optical, thermodynamic, and thermoelectric properties of Cs2CaGeI6 double perovskite were investigated using density functional theory simulations. The calculations show that the material is elastically stable and isotropic. Furthermore, with an endurance factor of t = 0.89 and an energy of formation of Ef = − 0.97 Ev. Our calculations demonstrate the high structural stability of perovskite materials. GGA-PBE and TB-mBJ are used to approximate the electrical properties while introducing spin–orbit coupling. The compound's high absorption and indirect bandgap semiconductor capabilities make it a prospective rival for solar cells. The thermal characteristics for temperatures between 50 and 1000 K were investigated using the BoltzTraP algorithm. Furthermore, we used the Gibbs software to compute the thermodynamic characteristics of Cs2CaGeI6 double halide perovskite. Additionally, the studied Cs2CaGeI6 combination has a good figure of merit at room temperature, suggesting that its thermodynamic and thermoelectric properties offer potential for use in thermoelectric technology.
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