Electronic, Band Offset, and Thermoelectric Properties of ZnO/GaN Heterostructure from First-Principles Study

Structural, electronic, band offset, and thermoelectric properties of zinc oxide (ZnO), gallium nitride (GaN), and the ZnO/GaN heterostructure have been investigated. First, first-principles calculations are used to study the electronic structure of ZnO, GaN, and ZnO/GaN. The band offsets at the ZnO/GaN(0001) heterointerface are then calculated, revealing type II band alignment. The thermoelectric properties of ZnO, GaN, and the ZnO/GaN heterostructure are also studied using Boltzmann transport theory. Moreover, the Seebeck coefficient, electrical conductivity, electrical thermal conductivity, and figure of merit of ZnO, GaN, and ZnO/GaN are calculated. The ZnO/GaN heterostructure exhibits substantially improved thermoelectric properties, suggesting its potential use in thermoelectric devices.