Thermal transport properties of bulk and monolayer MoS2: an ab-initio approach

Frontiers of Physics and Plasma Science

Bano, Amreen^1 ; Khare, Preeti^1 ; Gaur, N.K.^1

Department of Physics, Barkatullah University, Bhopal, M.P.

462026, India^1

关键词: First-principles calculation;    Generalized gradient approximations;    Ground state properties;    Isothermal bulk modulus;    Power generation devices;    Projected augmented waves;    Thermal transport properties;    Transport characteristics;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/836/1/012052/pdf
DOI  :  10.1088/1742-6596/836/1/012052

来源: IOP

【 摘 要 】

The transport properties of semiconductors are key to the performance of many solid-state devices (transistors, data storage, thermoelectric cooling and power generation devices, etc). In recent years simulation tools based on first-principles calculations have been greatly improved, being able to obtain the fundamental ground-state properties of materials accurately. The quasi harmonic thermal properties of bulk and monolayer of MoS2has been computed with ab initio periodic simulations based of density functional theory (DFT). The temperature dependence of bulk modulus, specific heat, thermal expansion and gruneisen parameter have been calculated in our work within the temperature range of 0K to 900K with projected augmented wave (PAW) method using generalized gradient approximation (GGA). Our results show that the optimized lattice parameters are in good agreement with the earlier reported works and also for thermoelastic parameter, i.e. isothermal bulk modulus (B) at 0K indicates that monolayer MoS2(48.5 GPa)is more compressible than the bulk structure (159.23 GPa). The thermal expansion of monolayer structure is slightly less than the bulk. Similarly, other parameters like heat capacity and gruneisen parameter shows different nature which is due to the confinement of 3 dimensional structure to 2 dimension (2D) for improving its transport characteristics.