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 …
Unraveling lead-free Fr-based perovskites FrQCl3 (Q= Ca, Sr) and their pressure induced physical properties: DFT analysis for advancing optoelectronic performance
A comprehensive study of structural, electronic, elastic, and optical properties of the cubic
FrQCl 3 (Q= Ca, Sr) perovskite under pressure 0− 105 GPa has been considered …
FrQCl 3 (Q= Ca, Sr) perovskite under pressure 0− 105 GPa has been considered …
Pressure-driven modification of optoelectronic features of ACaCl3 (A= Cs, Tl) for device applications
Intending to advance the use of halide-perovskites in technological applications, in this
research, we investigate the structural, electronic, optical, and mechanical behavior of metal …
research, we investigate the structural, electronic, optical, and mechanical behavior of metal …
First-principles investigation of Cs2TlGaX6 (X = Cl, F) double perovskites: structural and dynamical stability, elastic properties, and optoelectronic characteristics …
Due to their stability, eco-friendly nature, lack of lead, and high performance, double
perovskites are promising materials for solar cells, thermoelectric generators, and …
perovskites are promising materials for solar cells, thermoelectric generators, and …
First-principles calculations to investigate structural, elastic, mechanical, electronic and optical characteristics of RbSrX3 (X= Cl, Br)
The inorganic cubic perovskites RbSr Cl 3 and RbSr Br 3 have been studied for structural,
phonon, elastic, mechanical, electronic and optical properties using first principles …
phonon, elastic, mechanical, electronic and optical properties using first principles …
Exploring the structural, mechanical, electronic, thermodynamic and thermoelectric properties of caesium based ABX 3 perovskite CsOsX 3 (X: Cl, Br)
S Gautam, DC Gupta - RSC advances, 2024 - pubs.rsc.org
Here, we have investigated properties of caesium based halide perovskites with the help of
density functional theory. We employed the generalized gradient approximation (GGA) …
density functional theory. We employed the generalized gradient approximation (GGA) …
The incorporation of Cs and K into the crystal structure of Rb2SnBr6 double perovskite: A DFT perspective
This study aims to investigate the effects of incorporating cesium (Cs) and potassium (K) into
the crystal structure of Rb 2 SnBr 6. The structural, mechanical, and optoelectronic features …
the crystal structure of Rb 2 SnBr 6. The structural, mechanical, and optoelectronic features …
First principles study to investigate structural, optical properties and bandgap engineering of XSnI3(X=Rb, K, Tl, Cs) materials for solar cell applications
Abstract The PBE-GGA (Perdew Burke-Ernzerhof Generalized Gradient Approximation) for
the exchange-correlation potentials, based on first-principles density functional theory (DFT) …
the exchange-correlation potentials, based on first-principles density functional theory (DFT) …
Study of excitonic effects, 3D-elastic, optoelectronic and thermoelectric properties of new inorganic double perovskites CsKAgSbX6 (X = Cl, Br) for solar cell …
Novel halide double perovskites CsKAgSbX6 (X= Cl, Br) have been theoretically
investigated in the current study to determine their optoelectronic, elastic, and thermoelectric …
investigated in the current study to determine their optoelectronic, elastic, and thermoelectric …
The electronic structure, electronic charge density, optical and thermoelectric properties of Mo and Rh based triple perovskite semiconductors Ba3CaNb2O9 for low …
To improve the performance of materials, we employ first-principles techniques based on
density functional theory (DFT) implemented in the Wien 2k code to study perovskites …
density functional theory (DFT) implemented in the Wien 2k code to study perovskites …