We performed density functional theory calculations to investigate the thermoelectric properties of phosphorene oxide (PO) expected to form by spontaneous oxidation of phosphorene. Since thermoelectric features by nature arise from the consequences of the electron-phonon interaction, we computed the phonon-mediated electron relaxation time, which was fed into the semiclassical Boltzmann transport equation to be solved for various thermoelectric-related quantities. It was found that PO exhibits superior thermoelectric performance compared with its pristine counterpart, which has been proposed to be a candidate for the use of future thermoelectric applications. We revealed that spontaneous oxidation of phosphorene leads to a significant enhancement in the thermoelectric properties of n-doped phosphorene oxide, which is attributed to the considerable reduction of lattice thermal conductivity albeit a small decrease in electrical conductivity. Our results suggest that controlling oxidation may be utilized to improve thermoelectric performance in nanostructures, and PO can be a promising candidate for low-dimensional thermoelectric devices.

我们进行了密度泛函理论计算，以研究预期通过磷烯自发氧化形成的氧化磷烯 (PO) 的热电特性。由于热电特性本质上是由电子-声子相互作用的结果引起的，我们计算了声子介导的电子弛豫时间，将其输入到半经典玻尔兹曼传输方程中，以求解各种与热电相关的量。发现 PO 与其原始对应物相比表现出优异的热电性能，已被提议作为未来热电应用的候选者。我们发现磷烯的自发氧化导致n的热电性能显着增强掺杂的磷烯氧化物，这归因于晶格热导率的显着降低，尽管电导率略有下降。我们的结果表明，控制氧化可用于改善纳米结构的热电性能，而 PO 可以成为低维热电器件的有希望的候选者。