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 DMol³ 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 MoS₂, MoSe₂, mOtE₂, WS₂, WSe₂, and WTe₂ nanotubes. Although the two methods were able to rescue experimental evidences, we observed DMol³ to perform better in terms of computational cost, whereas CASTEP has shown to provide an overall greater accuracy at the cost of higher expenditures. The data provided in this work is an important suggestion of which direction future works should follow in further description of these technological promising materials. Graphical Abstract Frontal (left) and side (right) views for the schematic represenation of a zigzag TMD nanotube.