The electronic structures and p-type performance of group IA and VA atoms in NiO: A first principles study

Abstract

Transparent p-type semiconductors attract many researchers' interest because they are widely used in many devices such as solar cells, flat panel displays, and light emitting diodes and in the field of transparent electronics. NiO, as a potential transparent p-type semiconductor, has been studied in experiments. However, the ionization abilities of dopants, such as group IA and VA atoms, have not been confirmed yet. In this work, we utilize the first principles method and fully assess the performance of group IA and VA atom-doped NiO. Electronic structures show that group VA atoms substituting O are deep acceptors, while group IA atoms substituting Ni are optimal acceptors. Compared with the valence band maximum, the transition energy levels ε(0/−) of Li, Na, K, Rb, and Cs substituting Ni would converge to 0.087, 0.109, 0.15, 0.14, and 0.31 eV, respectively. Under an O-rich condition, compounds M2O (M = Li, Na, K, Rb, and Cs) are promising dopant sources for group IA atoms substituting Ni. In addition, group IA atoms substituting Ni are highly preferred over the interstitial doped configuration. We expect that this work can promote the understanding of the p-type conductivity of NiO and provide significant guidance for their applications in transparent electronics.