Md. Ziaul Islam , Mehedi Hasan , Md. Ferdous Rahman , Md. Meganur Rhaman
{"title":"基于dft对Ca， Mg和cr掺杂的BaNpO₃钙钛矿的见解，用于先进的光电应用","authors":"Md. Ziaul Islam , Mehedi Hasan , Md. Ferdous Rahman , Md. Meganur Rhaman","doi":"10.1016/j.nxmate.2025.100538","DOIUrl":null,"url":null,"abstract":"<div><div>Density functional theory and the generalized gradient approximation were employed to investigate the structural and optoelectronic properties of <span><math><mrow><msub><mrow><mi>Ba</mi></mrow><mrow><mn>0.875</mn></mrow></msub><msub><mrow><mi>A</mi></mrow><mrow><mn>0.125</mn></mrow></msub><mi>Np</mi><msub><mrow><mi>O</mi></mrow><mrow><mn>3</mn></mrow></msub></mrow></math></span> (A = Ba, Ca, Mg, and Cr) perovskites. The calculated lattice parameters of <span><math><mrow><mi>BaNp</mi><msub><mrow><mi>O</mi></mrow><mrow><mn>3</mn></mrow></msub></mrow></math></span> agree with previously calculated results and confirm the acceptability of these calculations. Electronic band structures and density of states analysis indicate a half-metallic nature across all variants. Optical property analysis reveals that Mg and Cr doping significantly enhance absorption in the infrared to ultraviolet regions, as well as reflectivity in low-energy ranges, suggesting their suitability for solar energy and electromagnetic shielding applications. These findings provide valuable insights into the potential of <span><math><mrow><mi>BaNp</mi><msub><mrow><mi>O</mi></mrow><mrow><mn>3</mn></mrow></msub></mrow></math></span>-based perovskites for advanced optoelectronic and energy-efficient technologies.</div></div>","PeriodicalId":100958,"journal":{"name":"Next Materials","volume":"8 ","pages":"Article 100538"},"PeriodicalIF":0.0000,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"DFT-based insights into Ca, Mg, and Cr-doped BaNpO₃ perovskites for advanced optoelectronic applications\",\"authors\":\"Md. Ziaul Islam , Mehedi Hasan , Md. Ferdous Rahman , Md. Meganur Rhaman\",\"doi\":\"10.1016/j.nxmate.2025.100538\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Density functional theory and the generalized gradient approximation were employed to investigate the structural and optoelectronic properties of <span><math><mrow><msub><mrow><mi>Ba</mi></mrow><mrow><mn>0.875</mn></mrow></msub><msub><mrow><mi>A</mi></mrow><mrow><mn>0.125</mn></mrow></msub><mi>Np</mi><msub><mrow><mi>O</mi></mrow><mrow><mn>3</mn></mrow></msub></mrow></math></span> (A = Ba, Ca, Mg, and Cr) perovskites. The calculated lattice parameters of <span><math><mrow><mi>BaNp</mi><msub><mrow><mi>O</mi></mrow><mrow><mn>3</mn></mrow></msub></mrow></math></span> agree with previously calculated results and confirm the acceptability of these calculations. Electronic band structures and density of states analysis indicate a half-metallic nature across all variants. Optical property analysis reveals that Mg and Cr doping significantly enhance absorption in the infrared to ultraviolet regions, as well as reflectivity in low-energy ranges, suggesting their suitability for solar energy and electromagnetic shielding applications. These findings provide valuable insights into the potential of <span><math><mrow><mi>BaNp</mi><msub><mrow><mi>O</mi></mrow><mrow><mn>3</mn></mrow></msub></mrow></math></span>-based perovskites for advanced optoelectronic and energy-efficient technologies.</div></div>\",\"PeriodicalId\":100958,\"journal\":{\"name\":\"Next Materials\",\"volume\":\"8 \",\"pages\":\"Article 100538\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2025-02-22\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Next Materials\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2949822825000565\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Next Materials","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2949822825000565","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
摘要
采用密度泛函理论和广义梯度近似研究了Ba0.875A0.125NpO3 （A = Ba, Ca, Mg, Cr）钙钛矿的结构和光电性能。计算得到的BaNpO3晶格参数与前人的计算结果一致，证实了计算结果的可接受性。电子能带结构和态密度分析表明，所有变体都具有半金属性质。光学性质分析表明，Mg和Cr掺杂显著增强了红外到紫外区的吸收，以及低能量范围的反射率，表明它们适合太阳能和电磁屏蔽应用。这些发现为banpo3基钙钛矿在先进光电和节能技术方面的潜力提供了有价值的见解。
DFT-based insights into Ca, Mg, and Cr-doped BaNpO₃ perovskites for advanced optoelectronic applications
Density functional theory and the generalized gradient approximation were employed to investigate the structural and optoelectronic properties of (A = Ba, Ca, Mg, and Cr) perovskites. The calculated lattice parameters of agree with previously calculated results and confirm the acceptability of these calculations. Electronic band structures and density of states analysis indicate a half-metallic nature across all variants. Optical property analysis reveals that Mg and Cr doping significantly enhance absorption in the infrared to ultraviolet regions, as well as reflectivity in low-energy ranges, suggesting their suitability for solar energy and electromagnetic shielding applications. These findings provide valuable insights into the potential of -based perovskites for advanced optoelectronic and energy-efficient technologies.
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