当前位置: X-MOL 学术Nanoscale › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Grain boundary and misorientation angle-dependent thermal transport in single-layer MoS2
Nanoscale ( IF 6.7 ) Pub Date : 2021-12-23 , DOI: 10.1039/d1nr05113j
Ke Xu 1 , Ting Liang 2 , Zhisen Zhang 1 , Xuezheng Cao 1 , Meng Han 2 , Ning Wei 3 , Jianyang Wu 1, 4
Affiliation  

Grain boundaries (GBs) are inevitable defects in large-area MoS2 samples but they play a key role in their properties, however, the influence of grain misorientation on thermal transport has largely remained unknown. Here, the critical role of misorientation angle in thermal transport characteristics across 5|7 polar dislocation-dominated GBs in monolayer MoS2 is explored using nonequilibrium molecular dynamics simulations. Results show that thermal transport characteristics of defective GBs are greatly dictated by the misorientation angle, with “U”-shaped thermal conductance as misorientation angle varying from around 5.06–52.26°, as well as by GB energy, 5|7 dislocation type and the grain size. Such unique thermal transport across GBs is primarily attributed to rising phonon-boundary softening and scattering with increasing dislocation density at GBs or GB energy, as well as an increase in localized phonon modes. The study establishes the fundamental relationship between GB and the thermal properties of single-layer MoS2 and highlights the vital role of GBs in designing efficient thermoelectric and thermal management transition metal dichalcogenides.

中文翻译:

单层 MoS2 中晶界和取向错误角依赖的热传输

晶界(GBs)是大面积MoS 2样品中不可避免的缺陷,但它们在其性能中起着关键作用,然而,晶粒取向错误对热传输的影响在很大程度上仍然未知。在这里,错误取向角在单层 MoS 2中 5|7 个极性位错主导 GB 的热传输特性中的关键作用使用非平衡分子动力学模拟进行探索。结果表明,缺陷GBs的热传输特性很大程度上受取向误差角的影响,“U”形热导作为取向角在5.06-52.26°之间变化,以及GB能量、5|7位错类型和晶粒大小。这种独特的跨GBs的热传输主要归因于声子边界软化和散射随着GBs或GB能量位错密度的增加,以及局部声子模式的增加。该研究建立了 GB 与单层 MoS 2的热性能之间的基本关系,并强调了 GB 在设计高效热电和热管理过渡金属二硫化物方面的重要作用。
更新日期:2022-01-07
down
wechat
bug