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arXiv 2012.02056cond-mat.mtrl-sci

用于高效热电器件的横向过渡金属二硫族化物异质结构

Lateral transition metal dichalcogenide heterostructures for high efficiency thermoelectric devices

Sathwik Bharadwaj, Ashwin Ramasubramaniam, L. R. Ram-Mohan

AI总结:

本文在多尺度量子输运框架下研究了横向TMDC异质结构的热电性能,发现其能带排列可显著提升ZT值和功率因子,为开发超高效平面热电器件开辟了新途径。

摘要:

对可再生能源日益增长的需求一直是开发高效热电材料的主要驱动力。二维(2D)过渡金属二硫族化物(TMDC)因其大有效质量和低热导率,已成为热电应用的有希望的候选材料。在本文中,我们在多尺度量子输运框架内研究了横向TMDC异质结构的热电性能。对于所有可能的半导体TMDC组合:MoS$_2$、MoSe$_2$、WS$_2$和WSe$_2$,我们考虑了$n$型和$p$型横向异质结构。研究发现,这些材料之间的能带排列在将热电优值系数($ZT$)和功率因子提高到远超原始TMDC方面起着至关重要的作用。特别是,我们表明,具有WSe$_2$三角形夹杂物的$n$型WS$_2$的室温$ZT$值比原始WS$_2$单层大五倍。还表明,具有WSe$_2$夹杂物的$p$型MoSe$_2$的室温$ZT$值比原始MoSe$_2$单层大约大两倍。此处计算出的峰值功率因子值,是室温下带隙2D单层中报告的最高值。因此,2D横向TMDC异质结构为开发超高效平面热电器件开辟了新途径。

英文摘要:

Increasing demands for renewable sources of energy has been a major driving force for developing efficient thermoelectric materials. Two-dimensional (2D) transition-metal dichalcogenides (TMDC) have emerged as promising candidates for thermoelectric applications due to their large effective mass and low thermal conductivity. In this article, we study the thermoelectric performance of lateral TMDC heterostructures within a multiscale quantum transport framework. Both $n$-type and $p$-type lateral heterostructures are considered for all possible combinations of semiconducting TMDCs: MoS$_2$, MoSe$_2$, WS$_2$, and WSe$_2$. The band alignment between these materials is found to play a crucial in enhancing the thermoelectric figure-of-merit ($ZT$) and power factor far beyond those of pristine TMDCs. In particular, we show that the room-temperature $ZT$ value of $n$-type WS$_2$ with WSe$_2$ triangular inclusions, is five times larger than the pristine WS$_2$ monolayer. $p$-type MoSe$_2$ with WSe$_2$ inclusions is also shown to have a room-temperature $ZT$ value about two times larger than the pristine MoSe$_2$ monolayer. The peak power factor values calculated here, are the highest reported amongst gapped 2D monolayers at room temperature. Hence, 2D lateral TMDC heterostructures open new avenues to develop ultra-efficient, planar thermoelectric devices.

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