Download full article : PDF
Investigation on Structural, Electronic, and Optical Properties of V-doped LiNbO3: A DFT Analysis
1Applied Sciences, UiTM, Tapah, Perak,
2Faculty of Applied Sciences, Universiti Teknologi MARA, Shah Alam, Selangor, Malaysia
3Pusat Asasi Pertahanan, Universiti Pertahanan Nasional Malaysia, Kuala Lumpur, Kuala Lumpur, Malaysia
4Institute of Science (IOS), Universiti Teknologi MARA, Shah Alam, Selangor, Malaysia
*Email Address : liliwidarti@uitm.edu.my
Abstract : The effects of vanadium (V) doping on the structural and electronic properties of LiNbO₃ have been investigated using first-principles calculations. The CASTEP computer code was employed with the GGA-PBE exchange–correlation functional. Two different Nb sites were selected for vanadium substitution to determine how doping at different sites affects the structure and electronic behavior. The calculated band gap of pure LiNbO₃ was 3.547 eV, while V-doped LiNbO₃ exhibited a reduced band gap. Specifically, the band gaps at positions P3 and P6 were found to be 2.535 eV and 2.554 eV, respectively. The density of states (DOS) and absorption spectra of V-doped LiNbO₃ were also analyzed. The reduced band gap energy indicates that V-doped LiNbO₃ is a promising candidate for photovoltaic and photocatalytic applications, especially in the visible spectrum.
Keywords : first-principles, vanadium doped LiNbO3, structural properties, electronic properties