Abstract: The carrier mobility and thermal conductivity are important physical quantities for characterizing the ability of conducting electricity and heat of semiconducting materials and devices. In this work, we describe the method of solving the electron and hole mobilities and the lattice thermal conductivity based on the Boltzmann equation, and then used it to simulate the transport properties of bulk Si and monolayer MoS2. Combined with first-principle calculations, we reveale that both the carrier mobility and thermal conductivity of Si and monolayer MoS2 decreases as temperature rises, in accordance with the experimental results. In addition, we have found that when the carrier concentration is less than 1018 cm-3 or 1012 cm-2, the carrier mobility of Si and MoS2 is almost constant; however, as the carrier concentration is higher than 1018 cm-3 or 1012 cm-2, the carrier mobility of Si and MoS2 is decreasing as the carrier concentration increases. This study, by applying the Boltzmann equation to crystal materials calculations, should be beneficial to promote the teaching and scientific research mutually and collaboratively development.

Key words: mobility, thermal conductivity, Boltzmann equation, Si-based semiconductors, 2D materials