In this investigation, it was proposed to analyze the optimized geometry, density of states (DOS) and electronic band structures of copper (4.16%, 4.16%+oxygen vacancy & 8.33%) doped Titanium Dioxide (Cu-TiO2) photocatalysts using density functional theory corrected for on-site Coulombic interactions (DFT+U). The photocatalytic reactivity of pristine TiO2 material is limited because of its wider bandgap and faster excitons recombination. Nevertheless, the transition metal ions doping like Cu

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... s reduce the energy requirement for electronic transition and thereby a maintain higher redox potential which might enhance the catalytic efficiency. DFT+U calculations revealed that inserting Cu atom modifies the band gap distribution and forms new unoccupied energy levels in the band gap near the top of valence band due to hybridization of Cu 3d states with Ti 3d states. The first principles calculations showed that the charge compensating oxygen vacancies form adjacent to the