Prediction of X2AuYZ6 (X= Cs, Rb; Z= Cl, Br, I) double halide perovskites for photovoltaic and wasted heat management device applications
We used density functional theory to study the phase stability, the opto-electronic properties,
and the thermo-electric behavior of X 2 AuYZ 6 (where X= Cs, Rb, and Z= Cl/Br/I) double …
and the thermo-electric behavior of X 2 AuYZ 6 (where X= Cs, Rb, and Z= Cl/Br/I) double …
First-principles investigation of Rb2NaXCl6 (X= In, Tl) compounds for energy harvesting applications
A Masoud, S Sarfraz, M Yaseen, SA Aldaghfag… - Journal of Physics and …, 2025 - Elsevier
Lead free halide double perovskites (HDPs) have attracted significant interest of the
scientific community owing to their better stability, low cost, and eco-friendly nature, and high …
scientific community owing to their better stability, low cost, and eco-friendly nature, and high …
Dft-based nano architectonics: exploring structural, mechanical, and optoelectronic properties of halide double perovskites K2ScAgX6 (X= Cl, Br and I)
This report details a computational analysis of the various characteristics of newly
developed double perovskites (DPs) K 2 ScAgX 6 (where X= Br, Cl, and I), with an emphasis …
developed double perovskites (DPs) K 2 ScAgX 6 (where X= Br, Cl, and I), with an emphasis …
Investigation of structural, elastic, electronic, and optical properties of lead-free double perovskites Cs2XBeBr6 (X = Ge, Sn): a first-principles DFT study
Context In this study, the structural, elastic, electronic, and optical properties of Cs2GeBeBr6
and Cs2SnBeBr6 halide double perovskites (HDPs) were investigated using density …
and Cs2SnBeBr6 halide double perovskites (HDPs) were investigated using density …
Investigation of structure, optoelectronic, and thermodynamic properties of gallium-based perovskites GaMF3 (M = Ca, and Cd) for solar cell applications
Using the full potential density functional theory (DFT), structural, electronic and optical
properties as well as thermodynamic attributes of GaMF3 (M= Ca and Cd) were studied. In …
properties as well as thermodynamic attributes of GaMF3 (M= Ca and Cd) were studied. In …
Insights into the Electronic, Mechanical and Thermodynamic properties of pyrochlore oxides A2B2O7: A First-principles Study
Abstract Pyrochlore compounds (A 2 B 2 O 7) have garnered significant importance in
materials research due to their distinctive structural, electronic, and thermal properties …
materials research due to their distinctive structural, electronic, and thermal properties …
Theoretical investigation of mechanical, optoelectronic, and transport features of lead-free double perovskites K2TlBiZ6 (Z= Cl/Br/I) for energy harvesting
ND Alkhaldi - Materials Science and Engineering: B, 2025 - Elsevier
This study comprehensively demonstrates the optoelectronic response, photoelectric, and
thermal energy conversion ability of double perovskites (DPs) K 2 TlBiZ 6 (Z= Cl/Br/I). The …
thermal energy conversion ability of double perovskites (DPs) K 2 TlBiZ 6 (Z= Cl/Br/I). The …
An emerging aspirant for solar cell and non-conventional energy applications: Lead free fluoro-perovskites A2TlInF6 (A= K, Rb)
D Shukla, R Sharma, A Shukla, A Misra… - Optics & Laser …, 2025 - Elsevier
In the present work; structural, electronic, optical, and thermoelectric properties of double
perovskites A 2 TlInF 6 (A= K, Rb) have been studied using the ab-initio method in …
perovskites A 2 TlInF 6 (A= K, Rb) have been studied using the ab-initio method in …
Structural, electronic and thermoelectric properties of boron phosphorous nitride B 2 PN via first principles study
A theoretical study of monolayer boron phosphorous nitride (B2PN) is performed to explore
its electronic and thermoelectric properties. The thermodynamic stability is determined by …
its electronic and thermoelectric properties. The thermodynamic stability is determined by …
DFT assessment on the future prospects of inorganic lead-free halide double perovskites Cs2ABI6 (AB: GeZn, SnBe) for energy conversion technologies
In this study, we employed density functional theory (DFT) calculations to investigate the
structural, elastic, electronic, optical, and thermoelectric properties of Cs 2 ABI 6 (AB: GeZn …
structural, elastic, electronic, optical, and thermoelectric properties of Cs 2 ABI 6 (AB: GeZn …