arXivDaily arXiv每日学术速递 周一至周五更新
arXiv周末暂无论文更新,休息一下吧,周末愉快~~
arXiv 2303.04060cond-mat.mtrl-scicond-mat.mes-hallphysics.app-phphysics.comp-ph
收藏

掺杂诱导电子-声子耦合对二维半金属三磷化物热输运的大幅调控

Large modulation of thermal transport in 2D semimetal triphosphides by doping-induced electron-phonon coupling

Yongchao Rao, C. Y. Zhao, Lei Shen, Shenghong Ju

AI总结:

本文通过第一性原理和玻尔兹曼输运理论揭示电子掺杂BP3和CP3中电子-声子耦合显著抑制电子与声子输运,并证明掺杂诱导电子-声子耦合可有效调控二维半金属三磷化物的热输运。

摘要:

近期研究表明,新型二维三磷化物半导体具有高载流子迁移率和良好的热电性能,但二维半金属三磷化物中的载流子输运行为此前从未被阐明。本文利用第一性原理计算和玻尔兹曼输运理论,揭示了在电子掺杂的BP3和CP3中,电子-声子耦合可以非常显著,从而极大地抑制电子和声子输运。褶皱结构中弯曲声学声子模式的本征热输运能力因强烈的面外声子散射而大幅降低,导致BP3和CP3在室温下的低声子热导率分别为1.36和5.33 W/(mK);在高掺杂水平下,电子增强的散射使BP3和CP3的声子热导率分别降低71%和54%。相反,电子热导率随掺杂浓度的增加呈现非单调变化,这源于电子-声子散射率与电子群速度之间的竞争。值得注意的是,重掺杂效应诱导的声子强散射在很大程度上抑制了电子输运,并将电子热导率降低到与声子热导率相当的量级。该工作揭示了半金属三磷化物单层中的电子和声子输运性质,并为通过掺杂诱导电子-声子耦合效应调控载流子输运提供了一条有效途径。

英文摘要:

Recent studies demonstrate that novel 2D triphosphides semiconductors possess high carrier mobility and promising thermoelectric performance, while the carrier transport behaviors in 2D semimetal triphosphides have never been elucidated before. Herein, using the first-principles calculations and Boltzmann transport theory, we reveal that the electron-phonon coupling can be significant and thus greatly inhibits the electron and phonon transport in electron-doped BP3 and CP3. The intrinsic heat transport capacity of flexural acoustic phonon modes in the wrinkle structure is largely suppressed arising from the strong out-of-plane phonon scatterings, leading to the low phonon thermal conductivity of 1.36 and 5.33 W/(mK) for BP3 and CP3 at room temperature, and at high doping level, the enhanced scattering from electron diminishes the phonon thermal conductivity by 71% and 54% for BP3 and CP3, respectively. Instead, electron thermal conductivity shows nonmonotonic variations with the increase of doping concentration, stemming from the competition between electron-phonon scattering rates and electron group velocity. It is worth noting that the heavy-doping effect induced strong scattering from phonon largely suppresses the electron transport and reduces electron thermal conductivity to the magnitude of phonon thermal conductivity. This work sheds light on the electron and phonon transport properties in semimetal triphosphides monolayer and provides an efficient avenue for the modulation of carrier transport by doping-induced electron-phonon coupling effect.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

↑