Tuning the physical attributes of A-site double perovskites SrMInSbO6 (M= Hf, Ca) for optoelectronics DOI
Hudabia Murtaza,

Quratul Ain,

Junaid Munir

и другие.

Physica Scripta, Год журнала: 2024, Номер 99(10), С. 105927 - 105927

Опубликована: Авг. 22, 2024

Abstract The extraordinary crystal structure and tunable characteristics of A-site double perovskite oxides make them noteworthy as cations can be precisely tailored to control their chemical physical properties, opening up new possibilities for high-performing materials in particular technological applications. This manuscript examines the analysis traits SrMInSbO 6 (M = Hf, Ca) using DFT technique. Birch-Murnaghan equation is implemented optimize structures. Both structures are structurally, thermodynamically, mechanically stable predicted by a tolerance factor, negative formation energies elastic constants. Electronic band reveal semiconducting behavior with bandgap 0.87 eV 0.93 SrHfInSbO 1.17 3.11 SrCaInSbO GGA mBJ, respectively. Total partial DOS plots also emulate electronic profiles perfectly. Furthermore, optical revealed strong absorption along conductivity lowest energy loss visible UV region. computed expose potential investigated perovskites water splitting optoelectronics.

Язык: Английский

Effects of isotropic stress on the band structure elastic, optical, thermal, and x-ray diffraction properties of TiSnO3 DOI
M. Sana Ullah Sahar, M. Ijaz Khan, S. M. Junaid Zaidi

и другие.

Journal of Molecular Modeling, Год журнала: 2024, Номер 30(8)

Опубликована: Июль 3, 2024

Язык: Английский

Процитировано

0
Strain-bandgap quasi-linear correlation applied to modulation of NiBr2 monolayer optical properties DOI

Huan Zheng,

Songli Dai, Weifu Cen

и другие.

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1239, С. 114789 - 114789

Опубликована: Июль 28, 2024

Язык: Английский

Процитировано

0
Tuning the physical attributes of A-site double perovskites SrMInSbO6 (M= Hf, Ca) for optoelectronics DOI
Hudabia Murtaza,

Quratul Ain,

Junaid Munir

и другие.

Physica Scripta, Год журнала: 2024, Номер 99(10), С. 105927 - 105927

Опубликована: Авг. 22, 2024

Abstract The extraordinary crystal structure and tunable characteristics of A-site double perovskite oxides make them noteworthy as cations can be precisely tailored to control their chemical physical properties, opening up new possibilities for high-performing materials in particular technological applications. This manuscript examines the analysis traits SrMInSbO 6 (M = Hf, Ca) using DFT technique. Birch-Murnaghan equation is implemented optimize structures. Both structures are structurally, thermodynamically, mechanically stable predicted by a tolerance factor, negative formation energies elastic constants. Electronic band reveal semiconducting behavior with bandgap 0.87 eV 0.93 SrHfInSbO 1.17 3.11 SrCaInSbO GGA mBJ, respectively. Total partial DOS plots also emulate electronic profiles perfectly. Furthermore, optical revealed strong absorption along conductivity lowest energy loss visible UV region. computed expose potential investigated perovskites water splitting optoelectronics.

Язык: Английский

Процитировано

0