Abstract

Based on spin-polarized density functional theory, the characteristics of p-type doping are investigated in the N-doped α-Fe2O3−xSx alloys by means of first-principles methods. Numerical results show that when N substitutes O atom in pure α-Fe2O3, N impurity level is a deeper acceptor state. However, the unoccupied level is much shallower when N doped in the α-Fe2O3−xSx alloys, which indicates N impurity can provide good and effective p-type carriers. These predicted numerical results are interesting and useful to understand the α-Fe2O3−xSx alloys as a new low-cost solar cell material.

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