Abstract
First principles calculations have been performed to study the effect of position dependent doping of boron and nitrogen on the structural and electronic properties of graphene. We made a detailed study of boron and nitrogen doped graphene sheet at a concentration of 0.06 % (three dopants in 50 host atoms) considering different possible doping sites thus resulting into several possible isomers. By B and N doping, p-type and n-type doping is induced respectively in the graphene sheet. While the planar structure of the graphene sheet remains unaffected on doping, the pristine graphene changes from zero gap semimetal to semiconductor with doping. It has been observed that isomers formed differ significantly in the stability, bond length and band gap. These interesting results provide the possibility of modulating the band gap of graphene as required and its application in electronic devices.
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