Unraveling lead-free Fr-based perovskites FrQCl3 (Q= Ca, Sr) and their pressure induced physical properties: DFT analysis for advancing optoelectronic performance
A comprehensive study of structural, electronic, elastic, and optical properties of the cubic
FrQCl 3 (Q= Ca, Sr) perovskite under pressure 0− 105 GPa has been considered …
FrQCl 3 (Q= Ca, Sr) perovskite under pressure 0− 105 GPa has been considered …
[HTML][HTML] TlBX3 (B= Ge, Sn; X= Cl, Br, I): Promising non-toxic metal halide perovskites for scalable and affordable optoelectronics
Inorganic, non-toxic metal halide perovskites are the benchmark for optoelectronic device
commercialization. Due to their significant importance, the density functional theory-based …
commercialization. Due to their significant importance, the density functional theory-based …
Computational screening of BeXH3 (X: Al, Ga, and In) for optoelectronics and hydrogen storage applications
W Khan - Materials Science in Semiconductor Processing, 2024 - Elsevier
New perovskite-type hydrides were first time investigated under consideration of different
physical properties for the optoelectronics and hydrogen storage applications by using the …
physical properties for the optoelectronics and hydrogen storage applications by using the …
Pressure-driven modification of optoelectronic features of ACaCl3 (A= Cs, Tl) for device applications
Intending to advance the use of halide-perovskites in technological applications, in this
research, we investigate the structural, electronic, optical, and mechanical behavior of metal …
research, we investigate the structural, electronic, optical, and mechanical behavior of metal …
First-principle analysis of optical and thermoelectric properties in alkaline-based perovskite compounds AInCl3 (A = K, Rb)
This study utilized density functional theory (DFT) within Wien2K code to assess the physical
characteristics of cubic halide perovskites AInCl3 (A= Rb, K). Structural optimization was …
characteristics of cubic halide perovskites AInCl3 (A= Rb, K). Structural optimization was …
Extensive screening of novel BaXH3 (X= V, Cr, Co, Ni, Cu, and Zn) perovskites for physical properties and hydrogen storage application: A DFT study
MM Parvaiz, A Khalil, HI Elsaeedy, MB Tahir… - International Journal of …, 2024 - Elsevier
A successful transition to a sustainable economy depends on effective hydrogen storage. To
achieve this, we investigate novel inorganic transition metal-based BaXH 3 (X= V, Cr, Co, Ni …
achieve this, we investigate novel inorganic transition metal-based BaXH 3 (X= V, Cr, Co, Ni …
First-principles investigation of Cs2TlGaX6 (X = Cl, F) double perovskites: structural and dynamical stability, elastic properties, and optoelectronic characteristics …
Due to their stability, eco-friendly nature, lack of lead, and high performance, double
perovskites are promising materials for solar cells, thermoelectric generators, and …
perovskites are promising materials for solar cells, thermoelectric generators, and …
First-principles calculations to investigate structural, elastic, mechanical, electronic and optical characteristics of RbSrX3 (X= Cl, Br)
The inorganic cubic perovskites RbSr Cl 3 and RbSr Br 3 have been studied for structural,
phonon, elastic, mechanical, electronic and optical properties using first principles …
phonon, elastic, mechanical, electronic and optical properties using first principles …
The first principles insights of aluminum-based hydrides for hydrogen storage application
W Khan - International Journal of Hydrogen Energy, 2024 - Elsevier
Hydrogen storage is an urgent issue for mobile applications, to overcome this issue solid
materials have a potential role for hydrogen storage applications. Moreover, the perovskite …
materials have a potential role for hydrogen storage applications. Moreover, the perovskite …
Insights into the Ab-initio calculations: unraveling the structural, electronic, elastic, and optical properties of XSiO3 (X= Hg, Zn)
This research harnesses density functional theory and the TB-mBJ approximation within
WIEN2K to comprehensively explore the properties of XSiO 3 (X= Hg, Zn). The investigation …
WIEN2K to comprehensively explore the properties of XSiO 3 (X= Hg, Zn). The investigation …