Computational insights of double perovskite X2CaCdH6 (X= Rb and Cs) hydride materials for hydrogen storage applications: A DFT analysis
Perovskite materials play a backbone role in materials science to investigate various
applications including photocatalytic, photovoltaic, and hydrogen storage. Hydrogen storage …
applications including photocatalytic, photovoltaic, and hydrogen storage. Hydrogen storage …
Lead-free double perovskites Rb2TlSbX6 (X= Cl, Br, and I) as an emerging aspirant for solar cells and green energy applications
This study utilized the WIEN2k simulation program to examine the structural, mechanical,
thermodynamic, optoelectronic, and thermoelectric characteristics of lead-free double …
thermodynamic, optoelectronic, and thermoelectric characteristics of lead-free double …
Effect of bandgap tunability on the physical attributes of potassium-based K2CuBiX6 (X= I, Br, Cl) double perovskites for green technologies
Potassium-based perovskites hold significant potential to revolutionize renewable
technology by enabling more cost-effective and sustainable energy devices. The DFT …
technology by enabling more cost-effective and sustainable energy devices. The DFT …
Exploring Novel Ba2MBiO6 (M = Sm, Tb) Oxide Double Perovskites Employing DFT
In the present work, we investigate the structural, elastic, optical, and electronic properties of
Ba2MBiO6 (M= Sm, Tb) oxide double perovskites, using Density Functional Theory within …
Ba2MBiO6 (M= Sm, Tb) oxide double perovskites, using Density Functional Theory within …
Optoelectronic and thermoelectric properties of novel stable lead-free cubic double perovskites A 2 NaIO 6 (A= Ca, Sr) for renewable energy applications
Over the past decade, perovskites have received considerable attention because of their
record power conversion efficiency (25.7%) in solar cells. These materials have also …
record power conversion efficiency (25.7%) in solar cells. These materials have also …
DFT Analysis of Ba2NbRhO6: A Promising Double Perovskite for Sustainable Energy Applications
Our study employed the full-potential linearized augmented plane wave (FP-LAPW)
approach within the density functional theory (DFT) framework to examine the fundamental …
approach within the density functional theory (DFT) framework to examine the fundamental …
A theoretical investigation of the Ba2CePtO6 double perovskite for optoelectronic and thermoelectric applications
In this work, theoretical investigations were performed for the structural, elastic,
optoelectronic, thermodynamic, and thermoelectric characteristics of barium ceroplatinate …
optoelectronic, thermodynamic, and thermoelectric characteristics of barium ceroplatinate …
Opto‐electronic and thermophysical characteristics of A2TlAgF6 (A = Rb, Cs) for green technology applications
Lead‐free double perovskites are unique materials for transport and optoelectronic
applications that use clean resources to generate energy. Using first‐principle computations …
applications that use clean resources to generate energy. Using first‐principle computations …
DFT Insights on the Future Prospects of Ba2PrXO6 (X = Ir, Pt) Double Perovskites for High-Energy Applications
Double perovskites are promising for solar cells, thermoelectric generators, and renewable
energy due to their stability, eco-friendly nature, lack of lead, and high performance. This …
energy due to their stability, eco-friendly nature, lack of lead, and high performance. This …
A computational study of electronic, optical, and mechanical properties of novel Ba3SbI3 perovskite using DFT
In this study, we have calculated the structural, mechanical, elastic anisotropy, electronic,
optical, and thermal properties of Ba3SbI3 perovskite using first-principles-based DFT …
optical, and thermal properties of Ba3SbI3 perovskite using first-principles-based DFT …