Abstract
We theoretically investigate structural stability, electronic and thermal characteristic of boron and nitrogen codoped monolayer graphene using density functional theory and Boltzmann transport equation. Three types of BN dimers, ortho, meta, and para dimers, are identified at different concentration ratios of B and N atoms. Our DFT calculations suggest that the BN ortho dimers are structurally favorable configurations due to the lowest required formation energy. At low doping ratio, large bandgap for BN para dimer is predicted leading to high Seebeck coefficient and figure of merit. In addition, a large deviation in the Wiedemann–Franz ratio is also seen, and a maximum value of the Lorenz number is thus found. In contrast, at high doping ratio, high Seebeck coefficient and figure of merit are found for BN ortho dimer and a low Seebeck coefficient for BN para dimer is noticed. Furthermore, a small deviation in Lorenz number is found for high doping ratio where the distance between BN pair is large.
Highlights
The two-dimensional graphene with honeycomb structure has exceptional properties such as high electrical [1,2], optical [3], thermal conductivity [4,5,6], and a high pronounced strength [7]
We have studied the electronic and the thermal properties such as Seebeck coefficient and figure of merit of pure, and bandgap of (BN)-codoped graphene in which equal amount of N and B atoms with difference concentrations varying from 6.25% (BN-structure) to 18.75% ((BN)3-structure) and choosing different doping sites for each concentration [29]
The aforementioned information and the formation energy given in Table 1 indicate that the BN ortho dimer is the most stable structure for all three of the doping ratios
Summary
The two-dimensional graphene with honeycomb structure has exceptional properties such as high electrical [1,2], optical [3], thermal conductivity [4,5,6], and a high pronounced strength [7]. Doping of graphene is displayed to be an effective method for significantly enhancing S In this process, doping increase phonon scattering by increasing defects and reduces the thermal conductivity, while the electrical conductivity and S are increased by the Fermi level downshift [19]. We have studied the electronic and the thermal properties such as Seebeck coefficient and figure of merit of pure, and BN-codoped graphene in which equal amount of N and B atoms with difference concentrations varying from 6.25% (BN-structure) to 18.75% ((BN)3-structure) and choosing different doping sites for each concentration [29].
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