DFT Insight into Structural, Electronic, Optical and Thermoelectric Properties of Eco-Friendly Double Perovskites Rb2GeSnX6 (X = Cl, Br) for Green Energy …
Halide double perovskites in the form of A2BIBIIIX6 present a rich compositional space that
holds promise for discovering novel materials possessing intriguing properties applicable in …
holds promise for discovering novel materials possessing intriguing properties applicable in …
Optoelectronic and thermoelectric properties of novel stable lead-free cubic double perovskites A 2 NaIO 6 (A= Ca, Sr) for renewable energy applications
MA Ali, AA Alothman, M Mushab… - Physical Chemistry …, 2024 - pubs.rsc.org
Over the past decade, perovskites have received considerable attention because of their
record power conversion efficiency (25.7%) in solar cells. These materials have also …
record power conversion efficiency (25.7%) in solar cells. These materials have also …
Structural, phonon, thermodynamic, and electronic properties of MgFeH3 at different pressures: DFT study
HH Raza, G Murtaza, M Shafiq - Computational and Theoretical Chemistry, 2023 - Elsevier
The main objective of this work is to improve the kinetic properties and desorption
temperature of MgFeH 3 by applying different pressures with the help of the WIEN2k code …
temperature of MgFeH 3 by applying different pressures with the help of the WIEN2k code …
Probing the opto-electronic, phonon spectrum, and thermoelectric properties of lead-free fluoride perovskites A2GeSnF6 (A = K, Rb, Cs) for energy harvesting …
D Abdullah, DC Gupta - Scientific Reports, 2024 - nature.com
The present work employs density functional theory to explore the structural, optoelectronic,
and thermoelectric attributes of the halide-based double perovskite A2GeSnF6 (A= K, Rb …
and thermoelectric attributes of the halide-based double perovskite A2GeSnF6 (A= K, Rb …
A DFT approach to correlate the physical characteristics of novel chalcopyrites ASbN 2 (A= Li, Na) for green technology
Semiconductor chalcopyrite compounds have been a subject of research interest due to
their diverse range of physical properties that have captured the attention of scientists. In this …
their diverse range of physical properties that have captured the attention of scientists. In this …
Effect of position occupancy of different elements on the structural stability, optoelectronic, thermoelectric and elastic properties of Cs2CuAsX6 (X: Cl, Br, I) halide …
As lead-free halide perovskite material has favourable applications toward solar cells and
renewable energy resources. This paper aims to study the optoelectronic, thermoelectric …
renewable energy resources. This paper aims to study the optoelectronic, thermoelectric …
Structural, elastic, electronic, optical and thermoelectric properties of metal based ternary chalcopyrite semiconductor for photovoltaic application: First-principles …
In this article, the physical properties of XCrS 2 (X= Zn, Cd, and Hg) are studied by Density
Functional Theory (DFT) using Wien2K code. Stability, along with certain parameters of the …
Functional Theory (DFT) using Wien2K code. Stability, along with certain parameters of the …
State of Art in Lead Free Double Perovskite Ceramics, X2MgTeO6 (X = Sr, Ba): Structural Stability and their Potential Energy Harvesting Applications
The present first principles calculations regarding lead-free double perovskite ceramics
X2MgTeO6 (X= Sr, Ba) have discovered their structural, thermal, and thermodynamic …
X2MgTeO6 (X= Sr, Ba) have discovered their structural, thermal, and thermodynamic …
Investigation of optoelectronic & thermoelectric features of ZnCrX2 (X= S Se Te) chalcopyrite semiconductor using mBJ potential
In the present investigation, we have examined the structural, optoelectronic and
thermoelectric properties of the compound ZnCrX 2 (X= S, Se, Te) using the full potential …
thermoelectric properties of the compound ZnCrX 2 (X= S, Se, Te) using the full potential …
[HTML][HTML] First principles calculation to investigate the structural, electronic, elastic, mechanical, and optical properties of K2NiP2 ternary compound
First-principles calculations of the structural, electronic, elastic, mechanical, and optical
properties of the K 2 NiP 2 ternary compound using density functional theory as …
properties of the K 2 NiP 2 ternary compound using density functional theory as …