Electronic structure of C2N2X (X = O, NH, CH2): Wide band gap semiconductors

The electronic structure of IV2V2VI class semiconductors, C2N2X (X = O, NH, CH2), was investigated using first principles calculations. The crystal structures of C2N2X are isostructural with the Si2N2O compound, sinoite. The valence of the X atom is virtually two, and thus the substitution of X (X =...

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Bibliographic Details
Published in:Journal of applied physics 2012-07, Vol.112 (1)
Main Authors: Takarabe, Kenichi, Sougawa, Masaya, Kariyazaki, Hiroaki, Sueoka, Koji
Format: Article
Language:English
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Summary:The electronic structure of IV2V2VI class semiconductors, C2N2X (X = O, NH, CH2), was investigated using first principles calculations. The crystal structures of C2N2X are isostructural with the Si2N2O compound, sinoite. The valence of the X atom is virtually two, and thus the substitution of X (X = O, NH, CH2) is isoelectronic. From the calculated density of states, the carbon 2 p orbital does not participate in the upper valence band (VB) (0 to –5 eV). The upper valence band is dominated by the N 2 p and X 2 p orbitals. The calculated optical absorption edge shifts to a lower energy as the substitution progresses from the O atom to the CH2 group. The calculated absorption edge is 7.76, 7.07, and 6.66 eV for C2N2O, C2N2(NH), and C2N2(CH2), respectively.
ISSN:0021-8979
1089-7550
DOI:10.1063/1.4731749