First Principles Study of p-Type Transition and Enhanced Optoelectronic Properties of g-ZnO Based on Diverse Doping Strategies

By utilizing first principles calculations, p-type transition in graphene-like zinc oxide (g-ZnO) through elemental doping was achieved, and the influence of different doping strategies on the electronic structure, energy band structure, and optoelectronic properties of g-ZnO was investigated. This research study delves into the effects of strategies such as single-acceptor doping, double-acceptor co-doping, and donor–acceptor co-doping on the properties of g-ZnO. This study found that single-acceptor doping with Li and Ag elements can form shallow acceptor levels, thereby facilitating p-type conductivity. Furthermore, the introduction of the donor element F can compensate for the deep acceptor levels formed by double-acceptor co-doping, transforming them into shallow acceptor levels and modulating the energy band structure. The co-doping strategy involving double-acceptor elements and a donor element further optimizes the properties of g-ZnO, such as reducing the bandgap and enhancing carrier mobility. Additionally, in terms of optical properties, g-Zn14Li2FO15 demonstrates outstanding performance in the visible-light region compared with other doping systems, especially generating a higher absorption peak around the wavelength of 520 nm. These findings provide a theoretical foundation for the application of g-ZnO in optoelectronic devices.