Engineering the optoelectronic and thermoelectric properties of Cs2BiAgY6 (Y= Br or Cl) double perovskites through doping with Iodine: a DFT study
First-principles calculations are used to study the optoelectronic and thermoelectric
properties of Cs 2 BiAgY 6-x I x (where Y= Br or Cl, and x= 0.0, x= 0.15 or x= 0.3) materials …
properties of Cs 2 BiAgY 6-x I x (where Y= Br or Cl, and x= 0.0, x= 0.15 or x= 0.3) materials …
A first-principles investigations of Lead-free SbPCa3 inverse perovskite for structural, electronic and optical properties with different DFT methods
Lead free inverse perovskites are now subject of great interest due to their numerous
applications. Density Functional Theory based first principles calculations are used to …
applications. Density Functional Theory based first principles calculations are used to …
Effects of oxygen group elements on thermodynamic stability, electronic structures and optical properties of the pure and pressed BaTiO3 perovskite
S Dahbi, N Tahiri, O El Bounagui… - Computational …, 2022 - Elsevier
Thermodynamic stability, electronic structures, and optical properties of the pure and
pressed BaTiO 3 doped with different concentrations of oxygen group elements (Se, Te, and …
pressed BaTiO 3 doped with different concentrations of oxygen group elements (Se, Te, and …
First-principles investigation of electronic, elastic, optical and thermoelectric properties of strontium-based anti-perovskite Sr3MN (M= P and As) for potential …
This work aims to study the electronic, elastic, optical and thermoelectric properties of the
cubic Sr 3 MN (M= P and As) anti-perovskites. The properties of the cubic Sr 3 PN are …
cubic Sr 3 MN (M= P and As) anti-perovskites. The properties of the cubic Sr 3 PN are …
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 …
A DFT study of electronic structure and optical properties of the pure, doped and co-doped CaZrO3 perovskite for photovoltaic applications
A El Badraoui, S Dahbi, N Tahiri, O El Bounagui… - Journal of the Korean …, 2023 - Springer
The present study investigates the effects, of V and/or N-doped CaZrO3 on the electronic
and optical properties using spin-polarized density functional theory calculations. It was …
and optical properties using spin-polarized density functional theory calculations. It was …
A DFT study to explore structural, elastic, mechanical, electronic and optical properties of inverse perovskite SbPMg3 for solar cell applications
This study presents the structural, mechanical and optoelectronic properties of inverse
perovskite SbPMg 3 for optoelectronic applications. The structural optimization is carried out …
perovskite SbPMg 3 for optoelectronic applications. The structural optimization is carried out …
A DFT study of the electronic structure, optical and thermoelectric properties of perovskite CsSnBr3 compound under strains effect: Photovoltaic applications
A El Badraoui, S Dahbi, N Tahiri… - … Physics Letters B, 2024 - World Scientific
Researchers are working on perovskites for photovoltaic applications due to their low cost
and excellent power conversion efficiency. Our investigation has focused on analyzing the …
and excellent power conversion efficiency. Our investigation has focused on analyzing the …
Predicting the structural, elastic, electronic, and optical properties of anti-perovskites X3SbP (X= Ca, Sr, Ba) via first-principles
QQ Liang, DY Hu, XH Zhao, TY Tang, HX Gao… - Chemical Physics …, 2022 - Elsevier
In this study, the structure, elastic, electronic and optical properties of anti-perovskites X 3
SbP (X= Ca, Sr, Ba) are theoretically predicted by first-principles. The stability of X 3 SbP is …
SbP (X= Ca, Sr, Ba) are theoretically predicted by first-principles. The stability of X 3 SbP is …
A first-principle investigation of the effect of S, Se, and Te impurities on the optical and thermoelectric properties of LaAlO3 and KNbO3 compounds for photovoltaic …
The electronic, optical, and thermoelectric properties of the pure and (S, Se, and Te)-doped
into the oxygen site of LaAlO3 and KNbO3 compounds have been investigated using the …
into the oxygen site of LaAlO3 and KNbO3 compounds have been investigated using the …