Investigating the optical properties and electronic structure of gallium phosphide nanotubes doped with arsenic via implementing first-principles calculations.

Abstract

This study investigates the impact of arsenic doping on the optical characteristics and electronic structure of zigzag (8, 0) and armchair (4, 4) gallium phosphide nanotubes using first-principles calculations based on the GaP1-xAsx system, where x = 0, 0.25, 0.5, 0.75, and 1. The electronic calculations showed that doping more arsenic atoms reduces the energy band gap for zigzag and armchair GaPAs nanotubes. PDOS analysis indicates that Ga-4p and P-3p orbitals play a significant role in determining the electronic properties of the GaP nanotube. The dominance of Ga-4p and P-3p orbitals in both the valence and conduction bands indicates their importance across the energy spectrum of the material. The complex dielectric function and absorption coefficient of zigzag and armchair GaP1-xAsx nanotubes are calculated for incident radiation with energies ranging from 1 to 6.2eV. Optical results revealed that both zigzag and armchair GaPNTs exhibit strong absorption in the UV-visible regions due to electronic transitions between different Van Hove singularities. Also, due to quantum confinement effects, pure zigzag gallium phosphide nanotube exhibited two absorption edges at wavelengths (273 and 375nm). These edges stand from the energy level's quantization in the nanotube construction, affecting the absorption characteristics. Substitutional doping by arsenic atoms changes the absorption edge to the long wavelengths due to decreased bandgap energy. Investigating electronic structures and optical properties of nanotubes proposes several advantages, such as understanding the doping effects on the nanotube structure and contributing to the direction of the experimental studies. These computational studies play a key role in developing the applications of nanomaterials. Calculations of density functional theory (DFT) are achieved via the SIESTA package. SIESTA is a powerful and effective tool for executing DFT calculations on a large system of atoms. It generates numerous output files covering detailed information about the electronic structure, optical properties, total energy, optimized geometry, and other computed properties. The generalized gradient approximation GGA with Perdew-Burke-Ernzerhof PBE functional was used. A vacuum region of 10 A0 was applied to avoid the interactions of adjacent nanotubes.