Abstract
MXenes are recognized as a versatile material for various applications especially for energy storage. Herein, we have studied the heteroatoms (B, N, O, F, Cl, and Br) adsorbed V3C2 MXene structures for optical and electronic properties through density functional theory. Among them, B, O and F adsorbed V3C2 MXene structures demonstrate direct bandgap (0.50–1.26 eV) whereas, N, Cl, and Br show indirect bandgap (0.80–1.19 eV). Additionally, broad and stable absorption spectra is observed in the visible region. Our simulations indicate that B, O and F adsorbed V3C2 structures could be considered as versatile materials for solar energy applications.
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