Structural, electronic and optical properties of Li intercalated on MO3 (M: Mo, W): A first principle investigation

The correlations between electronic and optical properties of pure MO3 (M=Mo, W) and the effect of Li intercalated in the matrix are investigated within density functional theory using both the revised gradient-corrected Perdew-Burke-Ernzerhof (GGA-PBE), GGA+U and HSE06 functional frameworks along with ab initio pseudopotentials method. Calculation performed with HSE06 functional proves that all these compounds are wide band gap semiconductors. The energy gap value is found to decrease with lithium incorporation, affecting the visible absorption coefficients.