In recent years, the two-dimensional ZnO has been emerged as promising material for thermoelectric applications due to its low-cost and non-toxic behavior. In this article, we report the thermoelectric response of two monolayers of ZnO derived from polar (0001) surface and non-polar (11$\bar{2}$0) surface in the framework of combined density functional theory and Boltzmann transport theory. The thermoelectric parameters of the designed monolayers have been obtained against the chemical potential and temperature. The thermoelectric power factor (PF) is enhanced by p-type doping in case of single-layered ZnO(11$\bar{2}$0) and by n-type doping in the case of ZnO(0001). Accordingly, the maximum PF (PF_max) of ZnO(11$\bar{2}$0) has been recorded as 4.87 × 10¹⁰ W/mK²s for p-type doping, whereas the PF_max of ZnO(0001) monolayer amount to 3.42 × 10¹⁰ W/mK²s for n-type doping. The PF_max of ZnO(11$\bar{2}$0) was found to further increase linearly with an increase in temperature, whereas the PF_max of ZnO(0001) increased with an increase in temperature up to 600 K, and decreased with an increase in temperature beyond 600 K. The room temperature thermoelectric figure-of-merit have been recorded as large as zT~0.98 for ZnO(11$\bar{2}$0) monolayer and zT ~1.49 for ZnO(0001) monolayer. These predictions reveal the promise of the devised ZnO monolayers of converting waste heat into electric energy via thermoelectric approach.

近年来，由于其低成本和无毒的特性，二维ZnO已成为有前途的热电应用材料。在本文中，我们报告了从极性（0001）表面和非极性（11）衍生的两个单层ZnO的热电响应。$\stackrel{〜}{2}$0）结合密度泛函理论和玻尔兹曼输运理论的表面。已针对化学势和温度获得了设计单层的热电参数。单层ZnO时通过p型掺杂增强了热电功率因数（11）$\stackrel{〜}{2}$0），在ZnO（0001）的情况下通过n型掺杂。因此，ZnO（11）的最大PF（PF _max）$\stackrel{〜}{2}$0）已被记录为4.87×10 ¹⁰  W / mK的²对于s p型掺杂，而PF_最大的ZnO（0001）单层量与3.42×10 ¹⁰  W / mK的^2个S表示Ñ型掺杂。ZnO的PF_最大值（11$\stackrel{〜}{2}$发现0）随着温度的升高而进一步线性增加，而ZnO（0001）的PF _max随着温度的升高而升高，直至600 K，而随着温度的升高而降低，超过600K。室温热电图ZnO的优值记录为zT〜0.98（11$\stackrel{〜}{2}$0）单层，ZnO（0001）单层的zT约为1.49。这些预测揭示了所设计的ZnO单层有望通过热电方法将废热转化为电能的希望。