基于第一性原理的少层和块状三硫化钛中的各向异性热导率

Anisotropic Thermal Conductivity in Few-Layer and Bulk Titanium Trisulphide from First Principles.

作者信息

Saiz Fernan, Carrete Jesus, Rurali Riccardo

机构信息

Institut de Ciència de Materials de Barcelona (ICMAB-CSIC) Campus de Bellaterra, Bellaterra, 08193 Barcelona, Spain.

Institute of Materials Chemistry, TU Wien, A-1060 Vienna, Austria.

出版信息

Nanomaterials (Basel). 2020 Apr 8;10(4):704. doi: 10.3390/nano10040704.

DOI:10.3390/nano10040704

PMID:32276374

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7221747/

Abstract

We study the thermal conductivity of monolayer, bilayer, and bulk titanium trisulphide (TiS 3 ) by means of an iterative solution of the Boltzmann transport equation based on force constants. Our results show that the thermal conductivity of these layers is anisotropic and highlight the importance of enforcing the fundamental symmetries in order to accurately describe the quadratic dispersion of the flexural phonon branch near the center of the Brillouin zone.

摘要

我们通过基于力常数的玻尔兹曼输运方程的迭代解，研究了单层、双层和体相三硫化钛（TiS₃）的热导率。我们的结果表明，这些层的热导率是各向异性的，并突出了为准确描述布里渊区中心附近弯曲声子分支的二次色散而强制基本对称性的重要性。