Electronic structure properties of transition metal dichalcogenide nanotubes: a DFT benchmark.

In this work, we conduct a benchmark study of bandgap energies and density of states of some transition metal dichalcogenide nanotubes by means of density functional theory (DFT) methodology within both CASTEP and DMol methodologies. We compare different chiralities and sizes as well as different levels of theory in order to provide the literature with extensive data regarding crucial electronic structure properties of MoS, MoSe, mOtE, WS, WSe, and WTe nanotubes. Although the two methods were able to rescue experimental evidences, we observed DMol to perform better in terms of computational cost, whereas CASTEP has shown to provide an overall greater accuracy at the cost of higher expenditures.