Journal
PHYSICAL REVIEW B
Volume 86, Issue 7, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.86.075421
Keywords
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Funding
- agency CNPq
- agency FAPEMIG
- project INCT de nanomateriais de carbono
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We perform a theoretical study of nitrogen-rich B-C-N graphene-type alloys through a combination of Monte Carlo and ab initio methods. Different from the B/N = 1 limit, where both calculations and experiments indicate segregation into BN and C regions, the simulations of the N-rich alloys result in solid solution materials, with isolated carbon substituting boron sites of BN. We show that this is a consequence of the competition between bond energies. As a result of the solid solution morphology, the electronic structure of N-rich alloys depict a approximate to 1.5 eV wide, half-filled carbon impurity band that would result in either metallic behavior or disorder-induced semiconducting behavior with a mobility gap.
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