Abstract
We analyzed the electronic structures of carbon-doped hexagonal boron nitride, focusing on the comparison with the corresponding π-conjugate hydrocarbon molecules and odd-number substitution by first principle calculation. The band gaps are about the half that of the HOMO-LUMO gaps of corresponding hydrocarbons, except for the cis-butadiene structure in which aromatic hexagonal ring formation is important. Odd number doping makes metallic materials with very different work functions, depending upon the difference in B and N numbers, and has an expected application as electrodes for flexible devices.
Highlights
Two-dimensional carbon-based networks, such as grapheme [1] and g-C3 N4 [2,3,4], are gathering much attention due to high mobility carrier dynamics [5], sensitivity to molecular adsorbates [6], and photocatalytic activities [2,3,4], etc
We present a detailed analysis of the C-doped hexagonal boron nitride (h-band of C (BN)) from the viewpoint that has not been treated previously
We focus on the resemblance and difference of carbon doped h-BN monolayers and corresponding organic π-electron systems by first principle calculation
Summary
Two-dimensional carbon-based networks, such as grapheme [1] and g-C3 N4 [2,3,4], are gathering much attention due to high mobility carrier dynamics [5], sensitivity to molecular adsorbates [6], and photocatalytic activities [2,3,4], etc. Graphene and monolayer hexagonal boron nitride (h-BN) [7,8]. Are two end members of carbon-based two-dimensional systems. They have similar structures with distinctly different electronic structures; graphene has zero-gap and h-BN is a wide gap semiconductor. It is, expected that the mixture of the graphene and monolayer h-BN will become semiconductors with band gap values tunable by compositions. Theoretical approaches have been made from the association with graphene nanoribbons and two dimensional quantum dots [12,13,14,15,16,17,18,19,20,21,22,23,24,25]
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