A Comparative Investigation into the Electronic Structure and Optical Response of NiMoO₄ Modulated by Transition Metal Doping.

ABSTRACT: This study systematically investigates the effects of 3d, 4d, and 5d transition metal (TM) doping on the electronic structure and optical properties of NiMoO₄. Based on the bandgap modulation efficiency and cost-effectiveness, three representative dopants, Mn, Nb, and W, were selected for an in-depth analysis. Density functional theory calculations revealed that TM doping significantly narrows the band gap of pristine NiMoO₄ (1.13 eV), reducing it to 0.56, 0.40, and 0.34 eV for Mn-, Nb-, and W-doped systems, respectively. Band structure (BS) and density of states (DOS) analyses demonstrated that the band gap reduction was primarily attributed to the introduction of dopant-induced hybridized states within the original gap region. Furthermore, charge density difference

SUBMITTER: Wen Y 

PROVIDER: S-EPMC12573008 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature