DFT studies on structural, electronic and optical properties of aluminum nitride nanotube doped by different concentrations of boron

Abstract

Nanotubes are an exceptional class of materials whose unusual properties depend on geometry and composition. In this work, we have investigated the optoelectronic properties of aluminum nitride nanotube doped with boron in concentrations of 4.2 %, 8.3 %, and 12.5 % respectively. Analysis was done by considering the structural, electronic, and optical properties of the considered nanotubes using density functional theory implemented in quantum ESPRESSO and Yambo codes. Simulations revealed that doped aluminum nitride nanotube whose nitrogen atoms were replaced turned to metallic while doped aluminum nitride nanotube whose aluminum atoms were replaced retained its semiconducting characteristics showing various band gaps with different concentrations of dopants. Optical absorption behaviors revealed that 8.3 % B-doped aluminum nitride nanotube made better utilization of visible light than others and hence can be used as a candidate for dye degradation and wastewater treatment, solar cell, LED, and LASER. In the end, all the doped nanotubes were found to be worthy for various fields of science and technology.