Recently, lead-free halide perovskites have exhibited outstanding optical absorption,
enhanced stability, tunable bandgap, high carrier mobility, nontoxicity, availability of raw …

Nontoxic and inorganic lead-free double perovskite La2NiMnO6 (LNMO) has achieved
tremendous attention as an absorber layer of a solar cell (SC) structure due to its …

This study has explored numerous physical properties of CaPd 3 Ti 4 O 12 (CPTO) and
CaPd 3 V 4 O 12 (CPVO) quadruple perovskites employing the density functional theory …

MAX phase series materials have the excellent thermal, electrical and mechanical
properties and have great research potential. To achieve a comprehensive understanding of …

Abstract The inorganic Ba 3 SbI 3 perovskite has emerged as a promising, stable absorber
material for efficient and cost-effective solar cells, owing to its intriguing compositional …

The hydrothermal method is an interesting synthesis process for obtaining new phases.
Many bismuth oxides with trivalent (Bi3+), pentavalent (Bi5+), and mixed-valence bismuth …

Lead-free inorganic cubic halide perovskites exhibit outstanding physical properties in solar
technology. Ba 3 NCl 3 emerges as a promising absorber material in solar cells. Utilizing …

In the present study, the pseudopotential plane-wave (PP-PW) pathway in the scheme of
density functional theory (DFT) is utilized to investigate the various unexplored physical …

This study uses DFT first-principles calculations to explore the structural, thermodynamic,
electronic, phonon, mechanical, elastic, and optical properties of calcium-based halide …

In this study, we have calculated the structural, mechanical, elastic anisotropy, electronic,
optical, and thermal properties of Ba3SbI3 perovskite using first-principles-based DFT …