[HTML][HTML] First-principles calculations to investigate structural, electronic, optical and thermodynamic properties of anti-perovskite compounds X3OI (X= Na, K, Rb)
QQ Liang, DY Hu, TY Tang, HX Gao, SQ Wu… - Journal of Materials …, 2023 - Elsevier
The stability, electronic, optical and thermodynamic properties of X 3 OI (X= Na, K, Rb) have
been calculated by first principles. The Birch-Murnaghan method was used to fit the optimal …
been calculated by first principles. The Birch-Murnaghan method was used to fit the optimal …
An accurate prediction of electronic structure, mechanical stability and optical response of BaCuF3 fluoroperovskite for solar cell application
This study utilizes the first-principles modelling approach based on the density functional
theory (DFT) framework to investigate the structural, mechanical, and optoelectronic …
theory (DFT) framework to investigate the structural, mechanical, and optoelectronic …
Electronic, optical and thermoelectric properties of the CsMF3 (M= Si or Ge) fluoro-perovskites
In this paper, the structural, electronic and optical properties of inorganic fluoroperovskites
CsMF 3 (M= Si or Ge) are investigated by using the density functional theory calculations …
CsMF 3 (M= Si or Ge) are investigated by using the density functional theory calculations …
First-principles calculations to investigate optoelectronic, thermoelectric and elastic properties of novel lead-free halide perovskites CsRbPtX6 (X= Cl, Br and I) …
The tunability and stability of halide perovskites have made them promising for a large
number of applications. In this study, the optoelectronic and thermoelectric properties of …
number of applications. In this study, the optoelectronic and thermoelectric properties of …
Ab initio study of structural, elastic, electronic, optical and thermoelectric properties of cubic Ge-based fluoroperovskites AGeF3 (A= K, Rb and Fr)
Structural, elastic, electronic, optical and thermoelectric properties of fluoroperovskites AGeF
3 (A= K, Rb, and Fr) have been investigated using Density Functional Theory (DFT) …
3 (A= K, Rb, and Fr) have been investigated using Density Functional Theory (DFT) …
[HTML][HTML] First-principles calculations to investigate mechanical, thermoelectric and optical performance of inorganic double perovskites Rb2AgAlZ6 (Z= Br, I) for energy …
The clean and green energy is a merging technology of advanced era to achieve the
demands of energy requirements. For this purpose, the double perovskites Rb 2 AgAlZ 6 (Z …
demands of energy requirements. For this purpose, the double perovskites Rb 2 AgAlZ 6 (Z …
First-principles calculations to investigate lead-free double perovskites CsInSbAgX6 (X= Cl, Br and I) for optoelectronic and thermoelectric applications
In this study, novel lead-free double perovskites CsInSbAgX 6 (X= Cl, Br and I) are proposed
and theoretically investigated for the first time for their potential application in optoelectronic …
and theoretically investigated for the first time for their potential application in optoelectronic …
Structural, electronic, elastic, and magnetic properties of NaQF3 (Q = ag, Pb, Rh, and Ru) flouroperovskites: A first‐principle outcomes
This study presents some physical properties of fluoroperovskite NaQF3 (Q= Ag, Pb, Rh, and
Ru) compounds computed with the help of the first‐principle study. Fundamental structural …
Ru) compounds computed with the help of the first‐principle study. Fundamental structural …
[HTML][HTML] First-principles calculations to investigate structural, electronic, optical, and magnetic properties of a scintillating double perovskite halide (Cs2LiCeCl6)
In this study, the investigations of structural, electronic, optical, and magnetic properties of a
scintillating double perovskite halide (Cs 2 LiCeCl 6) by using the full-potential linearized …
scintillating double perovskite halide (Cs 2 LiCeCl 6) by using the full-potential linearized …
DFT insights on the opto-electronic and thermoelectric properties of double perovskites K2AgSbX6 (X= Cl, Br) via halides substitutions for solar cell applications
The structural, mechanical, electrical, optical, and thermoelectric characteristics of double
perovskites crystal structure with# 225 Fm3m space were studied using the Full Potential …
perovskites crystal structure with# 225 Fm3m space were studied using the Full Potential …