Abstract
Structural, electronic, and optical properties of ternary vanadium sulfides, XV2S4 (X = Ni, Cr, and Mo), are investigated using first-principles calculations based on density functional theory (DFT) method. The structural parameters, band structures, density of states (DOS), absorption coefficient, and conductivity are reported to discuss the properties of XV2S4 (X = Ni, Cr, and Mo) as potential Pt-free counter electrode for dye-sensitized solar cell (DSSC). Generally, nickel vanadium sulfide (NiV2S4) is predicted to be a good candidate as a counter electrode compares with chromium vanadium sulfide (CrV2S4) and molybdenum vanadium sulfide (MoV2S4) due to its ability to provide high electron density around Fermi level and high conductivity.
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