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Heat Transfer Research
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ISSN Imprimir: 1064-2285
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Heat Transfer Research

DOI: 10.1615/HeatTransRes.2020033424
Forthcoming Article

FIRST-PRINCIPLES CALCULATION OF THERMAL AND OPTICAL PROPERTIES OF MOLYBDENUM DISULFIDE

Jifen Wang
School of Science, College of Art and Science, Shanghai Polytechnic University
Huaqing Xie
School of Environmental and Materials Engineering, School of Science, College of Art and Science, Shanghai Polytechnic University, No. 2360 Jinhai Rd. Pudong District, Shanghai, 201209, China
Zhixiong Guo
Department of Mechanical and Aerospace Engineering, Rutgers, The State University of New Jersey

RESUMO

The thermal and optical properties of layered structures of molybdenum disulphide (MoS2) were studied based on the first-principles. The photon density of states in various layered and bulk MoS2 shows a discontinuous band gap between about 7.0 and 8.0 THz. The specific heat variation with temperature and other thermodynamic properties like the Helmholtz free energy, entropy, and total energy are similar between the layered structures and bulk MoS2. The specific heat increases rapidly with increasing temperature in the region < 500 K and nearly flattens when temperature goes above 1000K. For temperature < 400 K, the Helmholtz free energy is positive, indicating electrons can be easily attached to the MoS2 layers. The layered structures affect the optical properties in both in-plane and through-plane substantially. The monolayer has the lowest value of the dielectric function, optical conductivity, and absorptive index; whereas the bulk material shows the highest value correspondingly. For the real refractive index, the monolayer has the lowest value in the low energy level; but could go to the highest in the interval from 15.0 eV to 35.5 eV or exceeding 37.6 eV. The band gap of the layered structures generally decreases with increasing layer number. The calculated band gap for the bilayer MoS2 at 1.78 eV matches with the experiment in the literature.