Affiliation:
1. Department of Physics, Texas State University, San Marcos, TX 78666, USA
Abstract
The effect of Vanadium (V) doping on electronic and optical properties of NiO is discussed. Electronic and optical properties of a 32-atom supercell of V[Formula: see text]Ni[Formula: see text]O [Formula: see text] obtained from first-principles calculations, performed within density functional theory (DFT), using the generalized gradient approximation (GGA) with the Hubbard potential [Formula: see text] were studied and compared to those of a 32-atom supercell of pure NiO. From the electronic structure and complex dielectric function analysis, the V doping causes the reduction of the bandgap by inducing the localized V [Formula: see text] state in the NiO bandgap region, and the first optical transition for V-doped NiO occurs at a lower frequency than the one for the intrinsic NiO. The bandgap shrinkage to about 2 eV makes NiO when doped with V a potential candidate for visible light range application in photocatalytic applications. The resulting effects on refractive index, reflectivity, absorption, optical conductivity and loss function for V-doped NiO are compared to those of pristine NiO.
Funder
Texas State University
Texas Space Grant Consortium
Publisher
World Scientific Pub Co Pte Lt
Subject
Computer Science Applications,Mechanics of Materials,General Materials Science,Modeling and Simulation,Numerical Analysis
Cited by
5 articles.
订阅此论文施引文献
订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献