Numerical investigation on optical properties of SnO2 by co-doping with Al and N

Abstract

We investigated the electronic structure and optical properties of the different N-doped position models in Al–N co-doped SnO2 by using the first principles based local density approximation method. By doping Al or N elements, the band gap is broadened linearly and dramatically. Compared with Al:SnO2, the appeared impurity levels induced by N element led to the more transitions from the other levels in the valence band to these impurity levels, leading to an enhanced conductivity and ε2(ω). The absorption edge of the system has red-shifted, the reflectivity is also enhanced.