First principles calculations of 2D materials

Abstract: In this project, Density Functional Theory as implemented in Quantum Espressois used to calculate the electronic structures of monolayers and bulk of MoS2and WTe2. The calculations are carried out for four different types of pseudopotentialsgenerated using PSlibrary. It is found that the band structure ofmonolayer MoS2 is only properly described for the pseudopotentials includingspin-orbit coupling. In addition to this, a simple test was preformed to checkthe transferability of the pseudopotetnials by calculating the bulk modulus andlattice constants of molybdenum, tungsten and tellurium. The results obtainedwith the generated pseudopotentials were found to be in line with expectations.indicating that the pseudopotentials have a good transferability