An ab initio investigation into the elastic, structural and electronic properties of MoS2 nanotubes

• Performing ab initio density functional calculations to obtain the properties of MoS2 NTs.
• Predicting elastic and structural characteristics of MoS2 NTs of various chiralities and tube diameters.
• Studying the variation of Young’s modulus of MoS2 NTs with the tube diameter.
• Investigating electronic properties of MoS2 NTs based on DOS and band structure graphs.
• Studying the variation of the band gap values of MoS2 NTs with the tube diameter.

Molybdenum disulfide (MoS2) is a unique semiconductor with a honeycomb structure like graphite, which has the ability to form various nanostructures with distinct characteristics. In the present study, the elastic, structural and electronic properties of armchair and zigzag MoS2 nanotubes with different diameters are investigated using the density functional theory (DFT). The DFT calculations are performed within the framework of generalized gradient approximation and using the Perdew–Burke–Ernzerhof (PBE) exchange model. It is demonstrated that for all of the considered MoS2 nanotubes anharmonicity exists, except for (6,6) MoS2 nanotube. Moreover, it is found that by increasing the tube diameter, Young’s modulus of both armchair and zigzag MoS2 nanotubes increases. Also, it is observed that all of armchair MoS2 nanotubes are indirect band gap-type. On the other hand, all of zigzag MoS2 nanotubes have band gaps with the type of direct in ΓΓ point.