Molecular modeling of the mechanical properties and electrical conductivity of modified carbon nanotube with hydroxyl under the tensile behavior

At present, owing to the remarkable properties of mechanical properties and electrical conductivity, the carbon nanotubes (CNTs) have been used in many areas such as sensors, field-effect transistor (FET), photoelectronic devices and composite materials, etc. It should be noted that the performance of electronic device is depended on the properties of CNTs. Therefore, we investigated the mechanical properties of pristine and modified CNTs and their corresponding electrical conductivity (the band structure) under the tensile behavior through the first principle theory based on density functional theory (DFT). First of all, the pristine (10, 0) CNTs were chose and their mechanical properties were calculated. The results showed that the pristine (10, 0) CNTs had an excellent ductility that the deformation can be up to 18%. Then, the band gaps corresponding to the deformation were analyzed. We found that the band gap was increased with the degree of deformation. At last, the mechanical properties of the modified (10, 0) CNTs was studied. Compared with the pristine CNTs, the CNTs modified with hydroxyl had larger ductility and yield strength. These discoveries will provide a heavy support for the CNTs based nano-sized devices.