论文标题
考虑完整的电子偶联和四频散射过程的PBP单层中的高热电表演
High thermoelectric performances in PbP monolayers considering full electron-phonon coupling and four-phonon scattering processes
论文作者
论文摘要
频段收敛策略通过在带状结构中诱导多谷化来改善Seebeck系数,已广泛用于热电性能(TE)增强中。但是,忽略了声子辅助间隔散射效果,并且模式选择规则尚不清楚。在这项工作中,考虑到全模式,能量和动量分辨的电子 - phonon相互作用(EPI),在$α$ - ,$β$ - ,$β$ - 和$γ$ -PBP的TE属性中进行了深刻的态度。该组理论用于分析EPI矩阵元素的选择规则。我们的计算表明,间隔散射对总载体松弛时间造成了非贡献,并且可以通过晶体对称性调节间隔散射。此外,对热性能的研究表明,四个子散射效应主导了声子弛豫过程,因为由于$α$ - ,$β$ - 和$γ$ -pbp的显着较大的声学声子带隙被抑制了三个子散射过程。通过考虑全部EPI效应和高阶声子散射过程,计算出的ZT值在$α$ - ,$β$和$γ$ -PBP的情况下达到0.90、0.24和1.25,表明其在热电设备中的有希望的应用。
The band convergence strategy, which improves Seebeck coefficient by inducing multi-valley in bandstructures, has been widely used in thermoelectric performance (TE) enhancing. However, the phonon-assisted intervalley scattering effect is neglected and the mode-selection rules remain unclear. In this work, TE properties for $α$-, $β$- and $γ$-PbP are intestigated under the consideration of full mode-, energy- and momentum-resolved electron-phonon interactions (EPI). The group theory is used to analyze the selection rules for EPI matrix elements. Our calculations reveal that, the intervalley scattering contributes non-trivially to the total carrier relaxation time, and the intervalley scattering can be modulated through crystal symmetry. In addition, the investigation on the thermal properties reveals that four-phonon scattering effect dominates the phonon relaxation processes, since the three-phonon scattering is suppressed due to the significantly large acoustic-optical phonon bandgap in $α$-, $β$- and $γ$-PbP. By considering full EPI effect and high-order phonon scattering processes, the calculated ZT values reach 0.90, 0.24 and 1.25 for $α$-, $β$- and $γ$-PbP, repectively, indicating their promising applications in thermoelectric devices.