Zeesham Abbas, Shafaat Hussain Mirza, Amna Parveen, Muhammad Aslam, Anatoly Zatsepin, Abdelmohsen A. Nassani
{"title":"铜基钙钛矿上过渡金属 (TM) 取代的 DFT 分析:界面热性能和能量的结构、电子和热物理性质","authors":"Zeesham Abbas, Shafaat Hussain Mirza, Amna Parveen, Muhammad Aslam, Anatoly Zatsepin, Abdelmohsen A. Nassani","doi":"10.1002/qua.27500","DOIUrl":null,"url":null,"abstract":"<div>\n \n <p>The current investigation employs first-principles DFT (density functional theory) calculations to examine the influence of transition metal replacements on the structural, thermodynamic, and thermoelectric properties of Cu-based chalcogenides TMCu<sub>3</sub>Se<sub>4</sub> (TM = Nb/Ta/V). The PBE-generalized gradient approximation (GGA) model is utilized to compute the fundamental properties of Cu-based chalcogenides under study. A thorough examination of the energy band structures indicates that these chalcogenides are semiconductor compounds with indirect energy bandgaps. We can infer from the calculated energy band structures that the bandgap values are 1.67, 1.77, and 1.05 eV for NbCu<sub>3</sub>Se<sub>4</sub>, TaCu<sub>3</sub>Se<sub>4</sub>, and VCu<sub>3</sub>Se<sub>4</sub>, respectively. The <span></span><math>\n <semantics>\n <mrow>\n <msub>\n <mi>ZT</mi>\n <mi>e</mi>\n </msub>\n </mrow>\n <annotation>$$ {\\mathrm{ZT}}_e $$</annotation>\n </semantics></math> values for NbCu<sub>3</sub>Se<sub>4</sub>, TaCu<sub>3</sub>Se<sub>4</sub>, and VCu<sub>3</sub>Se<sub>4</sub> are 0.661, 0.998, and 0.996, respectively. These values make them highly appropriate for usage in thermoelectric (TE) devices. The thermoelectric characteristics of pyrochlore oxides TMCu<sub>3</sub>Se<sub>4</sub> (TM = Nb/Ta/V) suggest that these materials have promising potential for energy-related applications. The analyzed thermodynamic properties demonstrate that the Cu0based chalcogenide materials TMCu<sub>3</sub>Se<sub>4</sub> (TM = Nb/Ta/V) exhibit a notable level of thermal stability.</p>\n </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":null,"pages":null},"PeriodicalIF":2.3000,"publicationDate":"2024-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"DFT Analysis of Transition Metal (TM) Substitutions on Cu-Based Chalcogenides: Structural, Electronic, and Thermophysical Properties for Interface Thermal Performance and Energy\",\"authors\":\"Zeesham Abbas, Shafaat Hussain Mirza, Amna Parveen, Muhammad Aslam, Anatoly Zatsepin, Abdelmohsen A. Nassani\",\"doi\":\"10.1002/qua.27500\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div>\\n \\n <p>The current investigation employs first-principles DFT (density functional theory) calculations to examine the influence of transition metal replacements on the structural, thermodynamic, and thermoelectric properties of Cu-based chalcogenides TMCu<sub>3</sub>Se<sub>4</sub> (TM = Nb/Ta/V). The PBE-generalized gradient approximation (GGA) model is utilized to compute the fundamental properties of Cu-based chalcogenides under study. A thorough examination of the energy band structures indicates that these chalcogenides are semiconductor compounds with indirect energy bandgaps. We can infer from the calculated energy band structures that the bandgap values are 1.67, 1.77, and 1.05 eV for NbCu<sub>3</sub>Se<sub>4</sub>, TaCu<sub>3</sub>Se<sub>4</sub>, and VCu<sub>3</sub>Se<sub>4</sub>, respectively. The <span></span><math>\\n <semantics>\\n <mrow>\\n <msub>\\n <mi>ZT</mi>\\n <mi>e</mi>\\n </msub>\\n </mrow>\\n <annotation>$$ {\\\\mathrm{ZT}}_e $$</annotation>\\n </semantics></math> values for NbCu<sub>3</sub>Se<sub>4</sub>, TaCu<sub>3</sub>Se<sub>4</sub>, and VCu<sub>3</sub>Se<sub>4</sub> are 0.661, 0.998, and 0.996, respectively. These values make them highly appropriate for usage in thermoelectric (TE) devices. The thermoelectric characteristics of pyrochlore oxides TMCu<sub>3</sub>Se<sub>4</sub> (TM = Nb/Ta/V) suggest that these materials have promising potential for energy-related applications. The analyzed thermodynamic properties demonstrate that the Cu0based chalcogenide materials TMCu<sub>3</sub>Se<sub>4</sub> (TM = Nb/Ta/V) exhibit a notable level of thermal stability.</p>\\n </div>\",\"PeriodicalId\":182,\"journal\":{\"name\":\"International Journal of Quantum Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.3000,\"publicationDate\":\"2024-10-12\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"International Journal of Quantum Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/qua.27500\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Quantum Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/qua.27500","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
DFT Analysis of Transition Metal (TM) Substitutions on Cu-Based Chalcogenides: Structural, Electronic, and Thermophysical Properties for Interface Thermal Performance and Energy
The current investigation employs first-principles DFT (density functional theory) calculations to examine the influence of transition metal replacements on the structural, thermodynamic, and thermoelectric properties of Cu-based chalcogenides TMCu3Se4 (TM = Nb/Ta/V). The PBE-generalized gradient approximation (GGA) model is utilized to compute the fundamental properties of Cu-based chalcogenides under study. A thorough examination of the energy band structures indicates that these chalcogenides are semiconductor compounds with indirect energy bandgaps. We can infer from the calculated energy band structures that the bandgap values are 1.67, 1.77, and 1.05 eV for NbCu3Se4, TaCu3Se4, and VCu3Se4, respectively. The values for NbCu3Se4, TaCu3Se4, and VCu3Se4 are 0.661, 0.998, and 0.996, respectively. These values make them highly appropriate for usage in thermoelectric (TE) devices. The thermoelectric characteristics of pyrochlore oxides TMCu3Se4 (TM = Nb/Ta/V) suggest that these materials have promising potential for energy-related applications. The analyzed thermodynamic properties demonstrate that the Cu0based chalcogenide materials TMCu3Se4 (TM = Nb/Ta/V) exhibit a notable level of thermal stability.
期刊介绍:
Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.