Develo** clean and sustainable alternative energy sources is tremendously desirable. As
a typical sustainable energy component, solar energy has attracted intensive efforts to …

Inorganic–organic hybrid lead halide perovskites are emerging optoelectronic materials for
solar cell application. However, the toxicity concerns and poor stability largely hamper their …

This study conducts a thorough examination of the properties of four transition-metal
dichalcogenides (TMDCs): WTe2, WSe2, ZrTe2, and NiTe2, using first-principles density …

Based on ab initio calculations, we have studied structural, electronic and optical properties
of MoX 2 (X= S, Se) metal dichalcogenides and their nano-layers (NLs) according to the …

Based on density functional theory (DFT), the electronic, structural, and optical properties of
bismuth oxyfluoride (BiOF) are investigated by using various exchange–correlation …

Abstract In this study, Matlockite (PbFCl) type SrFI compound with a two-dimensional
layered structure has been studied using density functional theory (DFT) and generalized …

Abstract Recently, two-dimensional (2D) semiconducting materials with appropriate direct
band gaps have attracted considerable attention, due to their great potential application in …

Structural, electronic, and elastic properties of SrFCl, one of the alkaline-earth fluorohalides,
under high pressure were investigated using the Siesta Package Program within the …

CaS crystallizes in cubic NaCl (B1) type structure with symmetry Fm 3¯ m. In this work, the
structural and electronic properties of CaS were investigated by considering the Density …

Bismuth oxyhalide (BiOX) represents a class of layered materials distinguished by unique
physicochemical and optical characteristics. This study delivers an extensive investigation …