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.

研究了氧化锌（ZnO），氮化镓（GaN）和ZnO / GaN异质结构的结构，电子，能带偏移和热电性能。首先，使用第一性原理计算来研究ZnO，GaN和ZnO / GaN的电子结构。然后计算ZnO / GaN（0001）异质界面处的能带偏移，揭示II型能带对准。ZnO，GaN以及ZnO / GaN异质结构的热电性能也使用玻耳兹曼输运理论进行了研究。此外，计算了塞贝克系数，电导率，电导率以及ZnO，GaN和ZnO / GaN的品质因数。ZnO / GaN异质结构显示出显着改善的热电特性，表明其在热电器件中的潜在用途。