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First-principle calculation of electronic structure and optical properties of (P, Ga, P–Ga) doped graphene

Abstract First-principle calculations are used to study the electronic structures, electronic and optical properties of pure, phosphorus-doped, aluminum-doped, and phosphorus and aluminum co-doped graphene. The gap between the conduction band and valence band of intrinsic graphene is zero. However, when graphene is doped with P, Ga, and P–Ga, the gap in energy will be opened and to a different extent. In the three different doping results, the gap values between the conduction and valence bands of P, Ga, and P–Ga graphene are 0.11, 0.35, and 0.39 eV, respectively. When graphene is doped with P–Ga, more electrons (1.40 e) will be gained by carbon atoms compared to P-doped graphene (0.61 e), while fewer electrons (1.49 e) will be transferred to carbon atoms compared to Ga-doped graphene (1.75 e). After doping with P, Ga, and P–Ga, the overall intensity of the graphene absorption peak is weakened and more pronounced relative to the low-frequency peaks. This result can fully demonstrate that the band gap of the doped graphene system can be better tuned by adding phosphorus and gallium atoms.