A comprehensive first-principles study on the physical properties of Sr2ScBiO6 for low-cost energy technologies
This paper presents a thorough first-principles investigation of the physical attributes of the
double perovskite (DP) oxide, Sr2ScBiO6. The calculated lattice constant and the bond …
double perovskite (DP) oxide, Sr2ScBiO6. The calculated lattice constant and the bond …
Progress in theoretical study of lead-free halide double perovskite Na2AgSbX6 (X = F, Cl, Br, and I) thermoelectric materials
Context Herein, we have studied progressively novel metal lead-free halide double
perovskite renewable energy materials. Due to their potential use in electronic devices …
perovskite renewable energy materials. Due to their potential use in electronic devices …
First-Principles Calculations of Novel Lead-Free X2GeSnI6 (X = Rb, Cs) Double Perovskite Compounds for Optoelectronic and Energy Exploitations
We investigate the structural, optoelectronic, and thermoelectric properties of halide double
perovskite X2GeSnI6 (X= Rb, Cs) compounds employing the full potential linearized …
perovskite X2GeSnI6 (X= Rb, Cs) compounds employing the full potential linearized …
A comprehensive DFT analysis of the physical, optoelectronic and thermoelectric attributes of Ba2lnNbO6 double perovskites for eco-friendly technologies
Within the framework of density functional theory (DFT), as executed in WIEN2k as well as
semi-classical Boltzmann transport theory, we reported structural, electronic, elastic, optical …
semi-classical Boltzmann transport theory, we reported structural, electronic, elastic, optical …
Exploring the optoelectronic attributes, thermoelectric and photocatalytic potential of double perovskites Cs2BB'H6 (B= Al, Na and B'= Tl, In): A DFT study
Abstract Double perovskites Cs 2 BB'H 6 (B= Al, Na and B'= Tl, In) have been scrutinized by
employing density functional theory to calculate their electronic structures, thermodynamic …
employing density functional theory to calculate their electronic structures, thermodynamic …
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 …
Exploration of hydrides XSrH3 (X= Cs, Fr) for hydrogen storage applications: A first principles study
The strontium based hydrides XSrH 3 (X= Cs, Fr) are investigated in current study using first
principles calculations for hydrogen storage applications. The obtained lattice constants for …
principles calculations for hydrogen storage applications. The obtained lattice constants for …
The vacancy-ordered halide double perovskite Cs2B1− xTixI6 (B= Zr, Hf) for photovoltaic and photocatalytic hydrogen production by splitting water applications: First …
The structural, electronic, optical, and photocatalytic properties of pure and Ti-doped on the
B-site of Cs 2 BI 6 (B= Hf and Zr) are explored using the first principal calculation based on …
B-site of Cs 2 BI 6 (B= Hf and Zr) are explored using the first principal calculation based on …
Optoelectronic and thermoelectric transport phenomena in Sr2LaTaO6 and Sr2LuTaO6 double perovskites
Herein, physical characteristics of rare earth metals containing double perovskites (DPs) Sr
2 LaTaO 6 and Sr 2 LuTaO 6 are probed using density functional theory (DFT). The B site …
2 LaTaO 6 and Sr 2 LuTaO 6 are probed using density functional theory (DFT). The B site …
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 …