Carbon-Doped Hexagonal Boron Nitride: Analysis as π-Conjugate Molecules Embedded in Two Dimensional Insulator

Author: Xie Wei   Yanase Takashi   Nagahama Taro   Shimada Toshihiro  

Publisher: MDPI

E-ISSN: 2311-5629|2|1|2-2

ISSN: 2311-5629

Source: C, Vol.2, Iss.1, 2016-01, pp. : 2-2

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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.