M Mohammed Shoaib Hussain, Mohamed Sheik Sirajuddeen M
{"title":"光电子用无铅InXF3 (X=Sr和Ba)的结构、电子、光学和热力学性质的压力诱导DFT研究","authors":"M Mohammed Shoaib Hussain, Mohamed Sheik Sirajuddeen M","doi":"10.1016/j.cocom.2025.e01077","DOIUrl":null,"url":null,"abstract":"<div><div>This study explores the structural, electronic, optical, and thermodynamic properties of lead-free cubic Perovskite InSrF<sub>3</sub> and InBaF<sub>3</sub> under pressures ranging from 0 to 30 GPa using first-principles calculations. Structural analysis reveals equilibrium lattice constants of 4.7915 Å for InSrF<sub>3</sub> and 5.1018 Å for InBaF<sub>3</sub>, with formation energy calculations confirming the greater stability of InSrF<sub>3</sub>. Electronic properties show a pressure-induced band gap reduction, with InSrF<sub>3</sub> transitioning from a direct band gap (X-X) (4.802 eV eV at 0 GPa) to an indirect band gap (X-M) (4.092 eV at 30 GPa) (X-M) with increase in pressure and InBaF<sub>3</sub> maintaining a direct band gap (X-X) (5.127 eV at 0 GPa, 4.471 eV at 30 GPa). Though the band gap values got reduced with pressure, the band gap values under pressure remain in the near UV range. It is noticed that intensity of the DOS decrease with pressure.</div><div>Optical studies indicate increased static dielectric constants and refractive indices with pressure, while absorption peaks redshift, with notable UV activity (peak absorption for InSrF<sub>3</sub> at 5.041 eV and InBaF<sub>3</sub> at 5.407 eV at 0 GPa). Thermodynamic properties reveal InSrF<sub>3</sub>'s higher bulk modulus (28.9 GPa) and Debye temperature (273.9 K), signifying greater resistance to deformation and enhanced stability compared to InBaF<sub>3</sub>. These results highlight the potential of InSrF<sub>3</sub> and InBaF<sub>3</sub> for high-pressure optoelectronic applications, including UV-based devices and tunable transparent coatings.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01077"},"PeriodicalIF":3.9000,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Pressure induced DFT study on structural, electronic, optical, and thermodynamic properties of lead free InXF3 (X=Sr and Ba) for optoelectronic applications\",\"authors\":\"M Mohammed Shoaib Hussain, Mohamed Sheik Sirajuddeen M\",\"doi\":\"10.1016/j.cocom.2025.e01077\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>This study explores the structural, electronic, optical, and thermodynamic properties of lead-free cubic Perovskite InSrF<sub>3</sub> and InBaF<sub>3</sub> under pressures ranging from 0 to 30 GPa using first-principles calculations. Structural analysis reveals equilibrium lattice constants of 4.7915 Å for InSrF<sub>3</sub> and 5.1018 Å for InBaF<sub>3</sub>, with formation energy calculations confirming the greater stability of InSrF<sub>3</sub>. Electronic properties show a pressure-induced band gap reduction, with InSrF<sub>3</sub> transitioning from a direct band gap (X-X) (4.802 eV eV at 0 GPa) to an indirect band gap (X-M) (4.092 eV at 30 GPa) (X-M) with increase in pressure and InBaF<sub>3</sub> maintaining a direct band gap (X-X) (5.127 eV at 0 GPa, 4.471 eV at 30 GPa). Though the band gap values got reduced with pressure, the band gap values under pressure remain in the near UV range. It is noticed that intensity of the DOS decrease with pressure.</div><div>Optical studies indicate increased static dielectric constants and refractive indices with pressure, while absorption peaks redshift, with notable UV activity (peak absorption for InSrF<sub>3</sub> at 5.041 eV and InBaF<sub>3</sub> at 5.407 eV at 0 GPa). Thermodynamic properties reveal InSrF<sub>3</sub>'s higher bulk modulus (28.9 GPa) and Debye temperature (273.9 K), signifying greater resistance to deformation and enhanced stability compared to InBaF<sub>3</sub>. These results highlight the potential of InSrF<sub>3</sub> and InBaF<sub>3</sub> for high-pressure optoelectronic applications, including UV-based devices and tunable transparent coatings.</div></div>\",\"PeriodicalId\":46322,\"journal\":{\"name\":\"Computational Condensed Matter\",\"volume\":\"44 \",\"pages\":\"Article e01077\"},\"PeriodicalIF\":3.9000,\"publicationDate\":\"2025-06-19\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational Condensed Matter\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2352214325000760\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"PHYSICS, CONDENSED MATTER\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Condensed Matter","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2352214325000760","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
Pressure induced DFT study on structural, electronic, optical, and thermodynamic properties of lead free InXF3 (X=Sr and Ba) for optoelectronic applications
This study explores the structural, electronic, optical, and thermodynamic properties of lead-free cubic Perovskite InSrF3 and InBaF3 under pressures ranging from 0 to 30 GPa using first-principles calculations. Structural analysis reveals equilibrium lattice constants of 4.7915 Å for InSrF3 and 5.1018 Å for InBaF3, with formation energy calculations confirming the greater stability of InSrF3. Electronic properties show a pressure-induced band gap reduction, with InSrF3 transitioning from a direct band gap (X-X) (4.802 eV eV at 0 GPa) to an indirect band gap (X-M) (4.092 eV at 30 GPa) (X-M) with increase in pressure and InBaF3 maintaining a direct band gap (X-X) (5.127 eV at 0 GPa, 4.471 eV at 30 GPa). Though the band gap values got reduced with pressure, the band gap values under pressure remain in the near UV range. It is noticed that intensity of the DOS decrease with pressure.
Optical studies indicate increased static dielectric constants and refractive indices with pressure, while absorption peaks redshift, with notable UV activity (peak absorption for InSrF3 at 5.041 eV and InBaF3 at 5.407 eV at 0 GPa). Thermodynamic properties reveal InSrF3's higher bulk modulus (28.9 GPa) and Debye temperature (273.9 K), signifying greater resistance to deformation and enhanced stability compared to InBaF3. These results highlight the potential of InSrF3 and InBaF3 for high-pressure optoelectronic applications, including UV-based devices and tunable transparent coatings.