Investigation of heavy thallium perovskites TlGeX3 (X= Cl, Br and I) for optoelectronic and thermoelectric applications: A DFT study
The present investigation aims to explore the structural, electronic, elastic, optical and
thermoelectric properties of germanium-based heavy thallium halide perovskites TlGeX 3 …
thermoelectric properties of germanium-based heavy thallium halide perovskites TlGeX 3 …
Investigation of structural, electronic, elastic and optical properties of Ge-halide perovskites NaGeX3 (X= Cl, Br and I): A first-principles DFT study
Lead-free perovskites are among materials that are currently most investigated for their
potential application in photovoltaic and optoelectronic applications due to their non-toxic …
potential application in photovoltaic and optoelectronic applications due to their non-toxic …
A DFT investigation of lead-free TlSnX 3 (X= Cl, Br, or I) perovskites for potential applications in solar cells and thermoelectric devices
In the present study, the Density Functional Theory (DFT) was employed to computationally
investigate the potential application of newly developed lead-free perovskites with the …
investigate the potential application of newly developed lead-free perovskites with the …
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 …
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 …
First-principles calculations to investigate structural, electronic, elastic, optical and transport properties of halide double perovskites Cs2ABF6 (AB= BiAu, AgIr, CuBi …
S Berri - Chemical Physics Letters, 2023 - Elsevier
The first-principles calculations are used for a comprehensive study of the novel halide
double perovskites by using the CASTEP code which is based on DFT. The correlational …
double perovskites by using the CASTEP code which is based on DFT. The correlational …
A precise prediction of structure stability and hydrogen storage capability of KCdH3 perovskite hydride using density functional theory calculations
Perovskite hydrides materials are acknowledged for hydrogen storage due to their high
capacity, reversibility, thermodynamic stability, tunable nature, and potential low-cost …
capacity, reversibility, thermodynamic stability, tunable nature, and potential low-cost …
Structural, electronic, elastic, and optical properties of cubic BaLiX 3 (X= F, Cl, Br, or I) perovskites: an ab-initio DFT study
This study reports for the first time the theoretical prediction of structural, electronic, elastic
and optical properties of cubic BaLiCl 3, BaLiBr 3, and BaLiI 3 perovskites. The …
and optical properties of cubic BaLiCl 3, BaLiBr 3, and BaLiI 3 perovskites. The …
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 …
Insight into the structural, electronic, mechanical, and optical properties of Pb-free new inorganic perovskite Mg3SbX3 (X= I, Br, Cl, F) via first-principles analysis
M Harun-Or-Rashid, MF Rahman, MM Islam… - Inorganic Chemistry …, 2024 - Elsevier
The structural, electronic, mechanical, and optical properties of lead-free new inorganic
halide perovskites of Mg 3 SbX 3 (X= I, Br, Cl, F) have been investigated in detail using DFT …
halide perovskites of Mg 3 SbX 3 (X= I, Br, Cl, F) have been investigated in detail using DFT …