Predicted low thermal conductivities in antimony films and the role of chemical functionalization
Predicted low thermal conductivities in antimony films and the role of chemical functionalization
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锑薄膜中预测的低导热率和化学功能化的作用
DOI：
10.1039/c6cp05908b
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发表时间：
2016
影响因子：
3.3
通讯作者：
Cai Ling-Cang
中科院分区：
文献类型：
--
作者：
Zhang Tian;Qi Yuan-Yuan;Chen Xiang-Rong;Cai Ling-Cang
化学功能化是调节二维材料电子和晶体结构的有效手段，但人们对热输运和化学功能化之间的关系知之甚少。基于第一性原理计算和玻尔兹曼输运方程的迭代解，我们发现锑是一种潜在的具有较低导热系数k的优良热学材料，而且化学官能化可以使k值大大降低。更有趣的是，k降低的原因不是非谐相互作用，而是来自抑制声子谱机制的谐和相互作用，对于卤素中的一些化学功能原子，在低频区出现的平坦模也是通过显著增加三声子散射通道而导致k降低的关键因素。我们的工作为调节热输运提供了一个新的视角，有助于热材料的设计，并从锑的化学官能化角度分析了K的还原机理。
Chemical functionalization is an effective means of tuning the electronic and crystal structure of a two-dimensional material, but very little is known regarding the correlation between thermal transport and chemical functionalization. Based on the first-principles calculation and an iterative solution of the Boltzmann transport equation, we find that antimonene is a potential excellent thermal material with relatively low thermal conductivity k, and furthermore, chemical functionalization can make this value of k decrease greatly. More interestingly, the origin of the reduction in k is not the anharmonic interaction but the harmonic interaction from the depressed phonon spectrum mechanism, and for some chemical functional atom in halogen, flat modes appearing in the low frequency range play also a key factor in the reduction of k by significantly increasing the three-phonon scattering channels. Our work provides a new view to adjust thermal transport which can benefit thermal material design, and analyzes the reduction mechanism in k from the chemical functionalization of antimonene.