A DFT study of electronic and thermoelectric properties of gallium doped graphene

In the present work, a study of the doping effect on gallium-doped graphene’s electronic and thermoelectric properties was performed. Density Functional Theory (DFT) was used to perform the calculations. Quantum Espresso’s PWscf code was used to execute the necessary calculations. We used a supercell of 2 × 2 × 1 for the graphene structure. The first-principles study is used to explore the properties of pure graphene and graphene doped with gallium. The thermoelectric properties calculation of pure and graphene doped with gallium was done by BoltzTraP. Band opening in pure graphene is observed by adding a foreign atom, which changes the physical properties of graphene. Bandgap opening depends on the type and concentration of dopant elements. The outcome of gallium doping on graphene’s electronic and thermoelectric properties is examined here. By adding gallium-like 4p dopant to pure graphene, semiconducting behaviour has been observed and a significant enhancement in the value of the Seebeck coefficient (S) and the figure of merit (ZT) is also observed.