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Synthesis and Characterization of Fe-doped Aluminosilicate Nanotubes with Enhanced Electron Conductive Properties
Published on: November 15, 2016
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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.
ACS Omega
|November 3, 2025
Summary
Transition metal doping of NiMoO4 effectively narrows the band gap, enhancing visible-light absorption. This modification shows promise for advanced applications in photocatalysis and photovoltaics.
Area of Science:
- Materials Science
- Computational Chemistry
- Solid State Physics
Background:
- Nickel molybdate (NiMoO4) is a material with potential applications in energy conversion.
- Understanding the impact of doping on its electronic and optical properties is crucial for optimizing performance.
Purpose of the Study:
- To systematically investigate the effects of 3d, 4d, and 5d transition metal (TM) doping on NiMoO4.
- To identify optimal dopants for enhancing electronic structure and optical properties for photocatalysis and photovoltaics.
Main Methods:
- Density Functional Theory (DFT) calculations were employed.
- Band structure (BS) and density of states (DOS) analyses were performed.
- Charge density difference plots and Bader charge analysis were utilized.
Main Results:
- Transition metal doping significantly reduced the band gap of NiMoO4 from 1.13 eV to as low as 0.34 eV (W doping).
- Dopant-induced hybridized states within the band gap were identified as the cause of reduction.
- Electron redistribution and formation of O-TM bonds facilitated charge separation, beneficial for photocatalysis.
- Tungsten (W)-doped NiMoO4 exhibited the strongest visible-light absorption.
Conclusions:
- Transition metal doping offers a viable strategy for tuning the band gap and electronic properties of NiMoO4.
- Doping enhances carrier localization and light-matter interactions, improving potential for photovoltaic and photocatalytic applications.
- TM@NiMoO4 materials show significant promise for next-generation energy technologies.
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