Lead (Pb) free metal halide perovskites by atomistic design are of strong interest to
photovoltaics and optoelectronics industries because of the pressing need to resolve Pb …

The double perovskites have excellent photocatalytic capabilities and could be used for
water splitting purposes. Herein, we used density functional theory (DFT) computations to …

Recent advancements in the field of room-temperature ferromagnetic metal oxide
semiconductors (RTFMOS) have revealed their promising potential for enhancing …

BaTiO 3 exhibits promising photocatalytic characteristics and has the potential to be
employed in photocatalytic water splitting and pollutant degradation. Herein, we have …

First-principles calculations have been utilized to investigate the photocatalytic degradation,
structural properties, electronic properties, population inversion, effective mass, redox …

The current study employs density functional theory to explore the physical properties of Ba
1− x Bi x Ti 1− x Mn x O 3 (x= 0, 0.3, and 0.4). A detailed analysis of structural, electronic …

In the recent times, the advances of lead-free halide perovskites ever-growing in the broad
range of solar panels and optoelectronic potential device applications. In view of its …

Throughout this study, the effects of hydrostatic pressure on the physical properties of halide
perovskite CsCaBr 3 are explored using the density functional theory. The calculated lattice …

Energy production has become a major issue in the modern era of meeting energy
demands. In this regard, we examined the mechanical, optical, electronic, structural, and …

Water pollution has become a major concern due to the rapid development of
industrialization and rise in chemical use, which poses a great risk to humans and …