A first-principles study of structural, electronic and transport properties of aluminium and phosphorus-doped graphene

Abstract

First-principles simulations are utilised for computing the structural, electronic, and transport characteristics of pure graphene and graphene doped with aluminium and phosphorus. The results demonstrate that by substituting Al and P atoms for carbon atoms in graphene, the material's band gap may be effectively opened. When Al or P atom replaces a carbon atom, a notable band gap value of 1.49 eV or 0.40 eV has been detected. Additionally, the thermal conductivity, Seebeck coefficient, carrier concentration, power factor, electrical conductivity, and dimensionless figure of merit of pure graphene, aluminium and phosphorus-doped graphene are examined. Our study presents the theoretical basis for using a doping mechanism with heteroatoms to improve graphene's electronic and transport properties. Al/P doped graphene has the potential to significantly improve thermoelectric efficiency due to its electronic properties and low thermal conductivity.