Abstract
In this work, a close relationship between the electronic structure of La-doped NaTaO3 and its photocatalytic activity is demonstrated. La doping of NaTaO3 increases the band gap and, for orthorhombic NaTaO3, changes it into an indirect band gap material. Furthermore, the present calculations reveal a dependence of the effective carrier mass in La-doped NaTaO3 on the La doping concentration. The carrier mass reaches its minimum value ca 4mol% doping concentration, increasing at higher and lower concentrations. Since both the presence of an indirect band gap and a low effective carrier mass are beneficial to catalytic efficiency, such dependence explains a previously reported dependence of the photocatalytic efficiency of La-doped NaTaO3 on the La doping concentration.
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