To improve the photocatalytic activity of narrow-gap material Bi 2 O 3 , efforts need be made to lower the electron-hole recombination rate and widen the response range of visible light. Understanding the related mechanism is vital, which may lead to high electron-hole mobility and suitable band edge. In this paper we have studied the atomic and electronic structure of single metallic atom (Ag, Cu, Pb, Pd, Sn)-doped and nitrogen (N)-metal codoped Bi 2 O 3 with α phase by first principles calculations. The calculation results firstly show that ...
