Multi-band Tight-Binding Model of MoS2 Monolayer

In this theoretical study, the band structure of MoS2 monolayer was initially numerically calculated using an 11-band tight-binding Hamiltonian model. Then, the contributions of d and p orbitals on the density of states (DOS), electronic heat capacity (EHC), and Pauli magnetic susceptibility (PMS) of the system were investigated based on the mentioned model and the Green's function method. Also, the temperature dependence of the EHC and PMS is compared for the d and the p orbitals. An obvious gap was observed in the band structure and DOS of the MoS2 monolayer system, which is in good agreement with previous works. Moreover, due to the orbital overlap, Van Hove singularities appear. Then, as a result of this, a crossover occurs in the curves of PMS, which are divided into a low- and high-temperature region. Further, a Schottky anomaly is observed in the EHC curves. Overall, in this paper, we have introduced a method to investigate the electronic properties of MoS2 monolayer that can be applied to other monolayer dichalcogenides.