Revolutionary DFT insights into NbSbXBr (X = S, Se) quaternary compounds: unlocking next-gen photovoltaic and photocatalytic innovations

In current study, we have studied the NbSbXBr (X = S, Se) quaternary substances for optoelectronic and photovoltaic applications. All simulations are performed using full potential linearized augmented plane wave analysis built in computational based on the density functional theory (DFT). The structures of both the substances were relaxed using GGA-PBE functional and optimized lattice parameters of NbSbSBr and NbSbSeBr were obtained via Birch-Murnaghan equation of state. We measured the values of formation energy, octahedral and simulated first principles calculations to confirm the stability of these quaternary substances. Optical properties and electronic band structures were measured by using TB-mBJ, approximations, which divulged that NbSbXBr (X = S, Se) substances are semiconductors with band gaps of 1.49/1.76 eV and 0.78/.0.94 eV, respectively. The outcomes of our elastic investigation show that the substances studied are ductile, mechanically stable, and anisotropic, with flexible structural characteristics. The noticeable absorption in both the visible and ultraviolet regions, coupled with low effective masses, low exciton binding energies, and high device absorption efficiency, emphasizes the promising potential of NbSbXBr (X = S, Se) substances for applications in optoelectronic devices and solar cells.