Journal of Inorganic and Organometallic Polymers and Materials, Год журнала: 2024, Номер unknown
Опубликована: Июнь 3, 2024
Язык: Английский
Journal of Inorganic and Organometallic Polymers and Materials, Год журнала: 2024, Номер unknown
Опубликована: Июнь 3, 2024
Язык: Английский
physica status solidi (b), Год журнала: 2025, Номер unknown
Опубликована: Март 13, 2025
An in‐depth theoretical analysis for structural, optoelectronic, thermoelectric, and elastic characteristics of Sr2NaXO6 (X = Cl, Br, I) double perovskites the first time has been conducted; these analyses are undertaken using WIEN2k package accomplished within density functional theory. Both structural have executed PBEsol scheme; on other hand, improved modified Becke–Johnson (mBJ) scheme proposed by Koller et al. (KTB‐mBJ), electronic, optical, thermoelectric features, in addition to TB‐mBJ electronic properties adopted. The results parameters, energy formation, tolerance factor, octahedral factor reveal possibility experimental synthesis stable ideal cubic structure studied oxide perovskites. simulated band compounds represent that direct bandgap semiconductors, with increasing gap ( E g ) from Sr2NaClO6 Sr2NaIO6. Electronic show exhibit a 1.3538, 1.8073, 3.5202 eV Sr2NaClO6, Sr2NaBrO6, Sr2NaIO6, respectively, KTB‐mBJ potential scheme. quantities determined. Positive values Seebeck coefficient characterize p‐type nature compounds. At temperature 336.8 K, effect strength is same perovskites, value 253.18 μV K −1 . ZT 0.747, 0.734, 0.738 at 1000 respectively. optical such as dielectric function ε ω ), absorption α , parts complex refractive index exhibits high performance titled UV range. calculated constant related parameters mechanically brittle behavior. possible use optoelectronic applications. Moreover, it found notable visible range Sr2NaBrO6 light compound No studies published yet significant perovskite. Consequently, current research bridges both A detailed investigation into constants, mechanical properties, anisotropic behavior also carried out.
Язык: Английский
Процитировано
1Optik, Год журнала: 2023, Номер 299, С. 171590 - 171590
Опубликована: Дек. 30, 2023
Язык: Английский
Процитировано
16Solid State Sciences, Год журнала: 2024, Номер 153, С. 107554 - 107554
Опубликована: Май 8, 2024
Язык: Английский
Процитировано
4Materials Science in Semiconductor Processing, Год журнала: 2024, Номер 186, С. 109019 - 109019
Опубликована: Окт. 28, 2024
Язык: Английский
Процитировано
4Materials Science in Semiconductor Processing, Год журнала: 2025, Номер 190, С. 109269 - 109269
Опубликована: Янв. 23, 2025
Язык: Английский
Процитировано
0Physics Letters A, Год журнала: 2025, Номер unknown, С. 130276 - 130276
Опубликована: Янв. 1, 2025
Язык: Английский
Процитировано
0The European Physical Journal B, Год журнала: 2025, Номер 98(3)
Опубликована: Март 1, 2025
Язык: Английский
Процитировано
0Journal of Computational Chemistry, Год журнала: 2025, Номер 46(8)
Опубликована: Март 30, 2025
ABSTRACT Halide perovskites have gained significant attention due to their tunable bandgaps and environmentally friendly properties, making them strong candidates for advanced optoelectronic applications. In this study, we employed the FP‐LAPW method explore structural, electronic, optical properties of Na 2 LiZF 6 (Z = Ir Rh). Our findings confirm stability cubic phase through a Goldschmidt tolerance factor 0.99 negative formation energies −3.34 Ry LiIrF −3.22 LiRhF . Additionally, phonon dispersion analysis verifies dynamic stability. Mechanical indicates that these materials are structurally robust, with bulk moduli 84.21 80.48 GPa, while ductile nature is supported by Pugh's ratios 2.21 2.41, respectively. From an electronic perspective, both compounds exhibit indirect 4.05 3.98 eV, suitable UV Optical studies further reveal absorption, static dielectric constants 1.42 1.50, along refractive indices ( n (0)) 1.19 1.22. These characteristics make Rh) promising next‐generation photodetectors light‐emitting devices.
Язык: Английский
Процитировано
0Journal of Inorganic and Organometallic Polymers and Materials, Год журнала: 2025, Номер unknown
Опубликована: Апрель 30, 2025
Язык: Английский
Процитировано
0Journal of Inorganic and Organometallic Polymers and Materials, Год журнала: 2025, Номер unknown
Опубликована: Май 6, 2025
Язык: Английский
Процитировано
0