Abstract Two-dimensional (2D) materials have received substantial interest in recycling waste heat via the thermoelectric approach in recent years. In this article, we investigate the thermoelectric response of two novel 2D polymorphs of ZnO derived from the zinc-blende phase (ZnO(zb)) and 5-5 phase (ZnO(5-5)) for advance thermoelectric applications by first-principles. The thermoelectric behavior of these 2D polymorphs of ZnO has been evaluated from calculations of the thermoelectric power factor (PF) and figure-of-merit (zT) values. The p-type of doping results in the enhancement of PF for both monolayers of ZnO. The highest values of PF have been accordingly determined as 15.70 × 1010 W/mK2s at −2.40 eV for single-layered ZnO(zb) and 25.08 × 1010 W/mK2s at −1.81 eV for ZnO(5-5) monolayer. The recorded PF of single-layered ZnO(zb) has been found to decline slightly whereas a drastic increase in the PF of ZnO(5-5) monolayer has been recorded with an increase in temperature. Like PF, the zT values of these monolayers have been found larger for p-type doping of magnitude 0.583 and 0.977 respectively for ZnO(zb) and ZnO(5-5) monolayers. The predictions suggest the ZnO monolayers (ZnO(5-5) in particular) as promising candidates for advanced thermoelectric applications.

中文翻译：

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用于高级热电应用的闪锌矿和 5-5 相衍生的 ZnO 单层的第一性原理研究

摘要 近年来，二维 (2D) 材料在通过热电方法回收废热方面受到了广泛关注。在本文中，我们通过第一性原理研究了源自闪锌矿相 (ZnO(zb)) 和 5-5 相 (ZnO(5-5)) 的两种新型 ZnO 二维多晶型物的热电响应，用于先进的热电应用. 这些二维多晶型 ZnO 的热电行为已通过计算热电功率因数 (PF) 和品质因数 (zT) 值进行评估。p 型掺杂导致两个单层 ZnO 的 PF 增强。因此，单层 ZnO(zb) 在 -2.40 eV 时的 PF 最高值为 15.70 × 1010 W/mK2s，对于 ZnO(5-5) 单层，在 -1.81 eV 时为 25.08 × 1010 W/mK2s。已发现记录的单层 ZnO(zb) 的 PF 略有下降，而记录的 ZnO(5-5) 单层的 PF 随着温度的升高而急剧增加。与 PF 一样，对于 ZnO(zb) 和 ZnO(5-5) 单层的 p 型掺杂，已发现这些单层的 zT 值分别为 0.583 和 0.977。预测表明 ZnO 单层（特别是 ZnO(5-5)）是先进热电应用的有希望的候选者。