Enhanced thermoelectric performance in black phosphorus nanotubes by band modulation through tailoring nanotube chirality
Enhanced thermoelectric performance in black phosphorus nanotubes by band modulation through tailoring nanotube chirality
复制标题
通过调整纳米管手性进行能带调制增强黑磷纳米管的热电性能
DOI：
10.1002/smll.202001820
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发表时间：
2020
期刊：
影响因子：
13.3
通讯作者：
Xiaobing Liu
中科院分区：
文献类型：
--
作者：
Xin Chen;Shuai Duan;Wencai Yi;David J. Singh;Jiangang Guo;Xiaobing Liu
黑磷（BP）由于其独特的平面内各向异性电学和热学性能，在热电器件中的应用受到了广泛的关注。然而，其有限的转换效率阻碍了其实际应用。本文利用第一性原理计算和玻尔兹曼输运理论研究了具有不同管手性的一维BP纳米管（BPNTs）的热电性质。结果表明，晶体取向的变化对能带色散有明显的影响，这为电子输运提供了广泛的可调性。结果表明，（1,1）取向的BPNT结构在室温下可以产生一个数量级的热电性能值ZT（高达1.0），与体相比较。这种明显的增强是由于有利的多带结构导致2430 cm2V−1s−1的高载流子迁移率。通过适当的掺杂（如N -合金化）可以进一步提高性能，使室温ZT比原始BPNT提高3倍。这项工作为实现带工程设计提供了一种适用的方法，并提出了一种设计一维BPNT的新策略，该策略有望成为柔性、生态友好型和高性能热电材料。
Black phosphorus (BP) has attracted great attention for applications in thermoelectric devices, owing to its unique in‐plane anisotropic electrical and thermal properties. However, its limited conversion efficiency hinders practical application. Here, the thermoelectric properties of 1D BP nanotubes (BPNTs) with different tube chirality are investigated using first‐principles calculations and Boltzmann transport theory. The results reveal that variation of crystallographic orientation has a distinct impact on band dispersions, which provides a wide tunability of electronic transport. It is shown that (1,1)‐oriented BPNT structure can yield an order‐of‐magnitude enhanced thermoelectric figure of merit ZT at room temperature (as high as 1.0), compared with the bulk counterpart. The distinct enhancement is attributed to the favorable multiple band structures that lead to high carrier mobility of 2430 cm2V−1s−1. Further performance improvement can be realized by suitable doping, such as N‐alloying, reaching an increase of room‐temperature ZT by a factor of 3 over that of pristine BPNT. The work provides an applicable method to achieve band engineering design, and presents a new strategy of designing 1D BPNT that are promising candidates for flexible, eco‐friendly, and high‐performance thermoelectrics.