Diameter Dependent Structural and Electronic Properties of TiC Nanotubes

Abstract

Here, we report a systematic and comparative analysis of cylindrical single walled Titanium Carbide (TiC) Nanotubes with different structural configuration (zigzag and armchair), by Ab-initio density functional theory (DFT) using generalised gradient approximation (GGA) with revised Perdew Burke Ernzerhoff (rPBE) type parameterization. The variation of structural stability via binding energy (BE) and electronic properties via band structure and density of states (DOS) are analysed with increasing diameter of Nanotubes. Interestingly, the result obtained from our calculation shows TiC Nanotubes is semiconducting, while its bulk counterpart is metallic in nature. In results, the Computed band gap and binding energy, both decreases with increase in diameter of all types of NT and saturated after some values. These studies explore several opportunities for further studies that are touched upon.