The current research is intended to investigate the physical properties of the Na 2 CuAsX 6
(X= F, Cl, Br, and I) double perovskites using the density functional theory (DFT) framework …

Perovskites and their inverse derivatives are emerging aspirants for solar cells and energy
harvesting applications. Herein, we have comprehensively addressed the phase stability …

Perovskite chalcogenides have been acknowledged as a potential candidate for solar cell
applications. We have investigated new chalcogenide perovskite A In X 3 (A= Sc, Y and X …

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 …

The double perovskites are emerging candidates for renewable energy applications. This
work uses the extensive density functional theory (DFT) method to investigate the structural …

This Study uses density function theory calculations to examine the structural, elastic,
optoelectronic, and thermal properties of lithium-based double perovskites Li2AgBiZ6 (Z …

In the present work, we used a first-principles method to examine novel direct band gap
combinations of double perovskites Rb 2 XTlBr 6 (X= Li, Na, K) and provide a thorough …

This work comprehensively investigates the solar energy harvesting and thermoelectric
capabilities of innovative Zintl phase SrAg 2 X 2 (X= S, Se, Te) alloys. Herein, the analysis of …

This work utilizes density functional theory (DFT) to analyze the structural, thermodynamic,
mechanical, electro-optic, and electron transport characteristics of Rb2CuAsX6 (X= F, Cl, Br) …

The current study effort primarily focuses on the computational investigation of the physical
properties of Li 2 AuBiX 6 (X= Cl, Br, and I) double perovskites (DPs) utilizing the Density …