First-principle study on the effect of S/Se/Te doping and V_Zn-H_i coexistence on ZnO electrical conductivity

In a vacuum environment, when ZnO is prepared using the chemical vapor deposition method and the molecular beam epitaxial growth method, H-gap impurities inevitably remain in the ZnO system, which is often ignored. The study of Zn vacancies under experimental conditions poses a challenge. Second, as an n-type semiconductor, ZnO is characterized by a self-compensation of natural donor defects and poor stability, which severely limit the acquisition of p-type ZnO. Based on the above problems, the conductive properties of S/Se/Te doped and V_Zn-H_i coexisting ZnO were investigated by first principle to acquire high-stability and high-quality p-ZnO. The study found that Zn₃₅SO₃₅, Zn₃₅SeO₃₅, and Zn₃₅SH_iO₃₅ all have good p-type conductivity, which can effectively improve hole mobility and electrical conductivity. Among them, Zn₃₅SO₃₅ has the largest hole concentration at 2.80×10²¹ cm⁻³, as well as the best conductivity. The choice of Zn₃₅SO₃₅ provides a reference for obtaining new high-quality p-type ZnO semiconductors.