Appealing perspectives of the structural, electronic, elastic and optical properties of LiRCl 3 (R= Be and Mg) halide perovskites: a DFT study
To enhance the effectiveness of materials, we are motivated to investigate lithium-based
halide perovskites LiRCl3 (where R= Be and Mg) using first-principles techniques based on …
halide perovskites LiRCl3 (where R= Be and Mg) using first-principles techniques based on …
Examining anion influence on the physical properties and performance analysis of lead-free calcium-based Ca3NX3 (X= F, Cl, Br and I) perovskite
This study uses DFT first-principles calculations to explore the structural, thermodynamic,
electronic, phonon, mechanical, elastic, and optical properties of calcium-based halide …
electronic, phonon, mechanical, elastic, and optical properties of calcium-based halide …
Exploring Novel Ba2MBiO6 (M = Sm, Tb) Oxide Double Perovskites Employing DFT
In the present work, we investigate the structural, elastic, optical, and electronic properties of
Ba2MBiO6 (M= Sm, Tb) oxide double perovskites, using Density Functional Theory within …
Ba2MBiO6 (M= Sm, Tb) oxide double perovskites, using Density Functional Theory within …
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 investigation of pressure-modulated structural, electronic, mechanical, and optical characteristics of Sr3PX3 (X = Cl, Br) for enhanced …
This study investigates the influence of hydrostatic pressure on structural, electronic,
mechanical and optical properties of Sr3PX3 (X= Cl and Br) compounds, by using the first …
mechanical and optical properties of Sr3PX3 (X= Cl and Br) compounds, by using the first …
Analyzing the compatibility and optimization of organic and Al2CdX4 chalcogenides materials as charge transport layers for planar and inverted MASnI3 perovskites
Perovskite solar cells (PSCs) are greatly affected by charge transport layers'(CTLs) capacity
to maintain stability and efficiency. By combining various CTLs with perovskites, one may …
to maintain stability and efficiency. By combining various CTLs with perovskites, one may …
A DFT Approach to Insight on the Structural, Optoelectronic and Thermoelectric Properties of Cubic Perovskites YXO3 (X = Ga, In) for Renewable Energy …
Ternary perovskites are believed to satisfy the requirements for resolving energy shortage
concerns and have the potential to be valuable materials for renewable energy production …
concerns and have the potential to be valuable materials for renewable energy production …
Density Functional Quantum Computations to Investigate the Physical Prospects of Lead-Free Chloro-Perovskites QAgCl3 (Q = K, Rb) for Optoelectronic …
In this study, a theoretical investigation employing the Wien2k package within DFT
framework was conducted to inspect mechanical, structural, and optoelectronic properties of …
framework was conducted to inspect mechanical, structural, and optoelectronic properties of …
DFT Insights on the Future Prospects of Ba2PrXO6 (X = Ir, Pt) Double Perovskites for High-Energy Applications
Double perovskites are promising for solar cells, thermoelectric generators, and renewable
energy due to their stability, eco-friendly nature, lack of lead, and high performance. This …
energy due to their stability, eco-friendly nature, lack of lead, and high performance. This …
Exploring the physical properties of Ae2TlCoF6 (Ae= Rb, Cs) double perovskites for solar cell applications by first-principles calculations
A Mera, MA Rehman - Inorganic Chemistry Communications, 2023 - Elsevier
In this study, we have determined the structural, electronic, optical, mechanical, and
thermoelectric properties of Ae 2 TlCoF 6 (Ae= Rb, Cs) double perovskite materials using …
thermoelectric properties of Ae 2 TlCoF 6 (Ae= Rb, Cs) double perovskite materials using …