Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Effects of bonded and non-bonded B/N codoping of graphene on its
  stability,\break interaction energy, electronic structure, and power factor   We model boron and nitrogen doped/codoped monolayer graphene to study its
stability, interaction energy, electronic and thermal properties using density
functional theory. It is found that a doped graphene sheet with non-bonded B or
N atoms induces an attractive interaction and thus opens up the bandgap.
Consequently, the power factor is enhanced. Additionally, bonded B or N atoms
in doped graphene generate a repulsive interaction leading to a diminished
bandgap, and thus a decreased power factor. We emphasis that enhancement of the
power factor is not very sensitive to the concentration of the boron and
nitrogen atoms, but it is more sensitive to the positions of the B or N atoms
in ortho, meta, and para positions of the hexagonal structure of graphene. In
the B and N codoped graphene, the non-bonded dopant atoms have a weak
attractive interaction and interaction leading to a small bandgap, while bonded
doping atoms cause a strong attractive interaction and a large bandgap. As a
result, the power factor of the graphene with non-bonded doping atoms is
reduced while it is enhanced for graphene with bonded doping atoms.

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The categories of this paper are: chem-ph
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The categories of this paper are: dg-ga
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The categories of this paper are: acc-phys
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The categories of this paper are: bayes-an
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The categories of this paper are: plasm-ph
12
The categories of this paper are: nucl-th
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The categories of this paper are: astro-ph
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The categories of this paper are: adap-org
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The categories of this paper are: stat
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The categories of this paper are: math-ph
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The categories of this paper are: q-alg
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The categories of this paper are: eess
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The categories of this paper are: cs
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The categories of this paper are: comp-gas
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The categories of this paper are: cmp-lg
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The categories of this paper are: gr-qc