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A Comparative Investigation into the Electronic Structure and Optical Response of NiMoO4 Modulated by Transition
Yuanbin Wen1, Yingying Zhao1, Chen Qing1
1College of Physics and Electronics Information, Yunnan Key Laboratory of Optoelectronic Information Technology, Yunnan Normal University, Kunming 650500, P. R. China.
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 plots and Bader charge analysis indicate substantial electron redistribution upon doping, with oxygen atoms serving as electron-rich centers and forming charge-sharing O-TM bonds. This redistribution facilitates charge separation and transfer, which is beneficial for the photocatalytic activity. Optical property evaluations revealed that W@NiMoO4 exhibited the strongest visible-light absorption, reaching up to 4.06 × 105 cm-1. These findings suggest that TM doping not only offers tunable band gaps but also modulates carrier localization and light-matter interactions, rendering TM@NiMoO4 promising for applications in photovoltaics and photocatalysis.
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