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Electronic, Band Offset, and Thermoelectric Properties of ZnO/GaN Heterostructure from First-Principles Study
Journal of Electronic Materials ( IF 2.2 ) Pub Date : 2020-08-02 , DOI: 10.1007/s11664-020-08341-1
N. Kouaydi , M. Zemzemi

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.



中文翻译:

第一性原理研究ZnO / GaN异质结构的电子,带隙和热电性质

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。

更新日期:2020-08-03
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