ZnO/Graphene heterostructures combine the unique properties of graphene and zinc oxide. The advantages of this combination allow the development of various photoelectric devices that have exhibited excellent performance and attracted increasing interest. In this work, we investigated the structural, electronic, and thermoelectric properties of graphene (G), zinc oxide (ZnO) and ZnO/Graphene (ZnO/G) heterostructures. We considered two configurations, graphene on the Zn-terminated surface (ZnO_Zn_G) and on the O-terminated surface (ZnO_O_G). We started by the electronic properties of G, ZnO and ZnO/G heterostructures using the first-principles calculations. We detected the changes in the density of states for ZnO_Zn_G and ZnO_O_G. After, we used Boltzmann transport theory to calculate the thermoelectric properties of G, ZnO and ZnO/G heterostructures. Seebeck coefficient, electrical conductivity and power factor of G, ZnO, and ZnO/G heterostructures are calculated.

ZnO /石墨烯异质结构结合了石墨烯和氧化锌的独特性能。这种组合的优点使得能够开发出表现出优异的性能并引起越来越多的兴趣的各种光电器件。在这项工作中，我们研究了石墨烯（G），氧化锌（ZnO）和ZnO /石墨烯（ZnO / G）异质结构的结构，电子和热电性质。我们考虑了两种构型，即在Zn终止的表面（ZnO_Zn_G）和在O终止的表面（ZnO_O_G）上的石墨烯。我们从使用第一性原理计算的G，ZnO和ZnO / G异质结构的电子性质入手。我们检测到ZnO_Zn_G和ZnO_O_G的状态密度的变化。之后，我们使用玻尔兹曼输运理论来计算G的热电性质，ZnO和ZnO / G异质结构。计算了G，ZnO和ZnO / G异质结构的塞贝克系数，电导率和功率因数。