The “Generalized Skettrup Model” and Lattice Thermal Capacity of Graphene, h-BN, MoS2, and WS2 Flakes

Abstract

Temperature dependencies of both harmonic (including contributions from the “flexural” modes) and anharmonic components of the isobaric lattice thermal capacity of square flakes of graphene, hexagonal boron nitride (h-BN) as well as of those of disulphides of molybdenum (MoS2) and tungsten (WS2) are simulated based on the many-body formalism denoted formerly as the “Generalized Skettrup Model” (GSM). This formalism (initially developed for the “first-principles” simulations on the essential features of electronic and optical bandtails of 3-dimensional (3D) polycrystalline and spatially non-homogeneous amorphous semi-conductors and insulators) had been refined herein for appropriate evaluations on the lattice thermal capacity of two-dimensional (2D) semiconductors. Obtained 2D GSM simulation results are discussed comparison with predictions of some other simulation approaches and results of appropriate experiments.