Thermodynamic Properties of Hexagonal Molybdenum Disulfide Calculated from First Principles

Standard values of the heat capacity, entropy, enthalpy, and enthalpy of formation of hexagonal molybdenum disulfide 2H-MoS2 have been calculated from first principles using the Density Functional Theory (DFT). Values of the first three properties demonstrate good agreement with experimental data from the literature: deviations do not exceed 2% at 298.15 K. Standard value of the enthalpy of formation is 5 to 8% lower than the experimental one, depending on the calculation parameters, which is probably due to specifics of the approximation chosen for the exchange-correlation functional (local density approximation (LDA)). Analysis of the deviations shows that they are predominantly determined by the quality of electronic total energy calculations, and the results can be further improved by application of exchange-correlation functionals capable of dealing with weak Van der Waals forces.