Electronic Structure Study of Gallium and Indium Doped (4,4) armchair Single-Walled Boron Nitride Nanotubes for Production of Solid-State Devices

Abstract

The influence of Ga and In doping on the (4,4) armchair boron nitride nanotubes (BNNTs) was studied. Density functional theory calculations were performed to investigate the electronic and structural properties including bond lengths, bond angles, tip diameters, dipole moments, energy gaps, binding energies, quantum molecular descriptors, molecular electrostatic potential, NMR and NQR parameters for pristine, Ga-, and In-doped (4,4) BNNT models by using B3LYP/6-31G* level of theory. The DFT calculation was extended to predict the electronic and structural properties of the nanotube models, which are important for production of solid-state devices and other applications. The chemical reactivity of these compounds was compared using density functional-based descriptors such as global softness, global electrophilicity, electronic chemical potential, global hardness, and electronegativity. The results indicated that the electronic sites of the B and N atoms in the InB model exhibit greater changes than the GaB model with respect to the pristine model and the model is a better candidate from GaB model for production of solid-state devices.