DFT study of TiO₂ brookite (210) surface doped with silver and molybdenum

Abstract The most popular semiconductor in dye-sensitized solar cells (DSSCs) is titanium dioxide (TiO 2 ) because of its low cost, non-toxicity, and good stability. However, the DSSCs still have efficiency due to light absorption TiO visible region. Understanding properties can contribute improving DSSCs. In this study, we use density functional theory investigate electronic optical brookite (210) surface mono-doped co-doped with 4 d transition metals, silver, molybdenum. Our results show that band gap energy 3.514 eV, which reduces 1.143 eV 0.183 when doped Ag Mo, respectively. doping both Mo yielded a 0.387 eV. suggest presence states below conduction minimum, could be responsible for narrowing on surface. Both surfaces higher absorbance compared undoped extend near-infrared