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Issue 26, 2014
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Defect-induced semiconductor to metal transition in graphene monoxide

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Abstract

This study investigates the influence of point defects on the geometric and electronic structure of graphene monoxide (GMO) via density functional theory calculations. In aspects of defect formation energy, GMOs with oxygen vacancies and bridge interstitial defects are more likely to form when compared to GMOs with defects such as carbon vacancies and hollow interstitial defects. It was also found that the oxygen vacancy or the hollow interstitial defect induces local tensile strain around the defective site and this strain increases the band gap energy of the defective GMO. In addition, the band gaps of GMO with carbon vacancies or bridge interstitial defects decreased mainly due to the dangling bonds, not due to the strain effect. It is noted that the dangling bond derived from the defects forms the defect-level in the band gap of GMO. The semiconductor to metal transition by the band gap change (0–0.7 eV) implies the possibility for band gap engineering of GMO by vacancies and interstitial defects.

Graphical abstract: Defect-induced semiconductor to metal transition in graphene monoxide

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Article information


Submitted
08 Apr 2014
Accepted
19 May 2014
First published
20 May 2014

Phys. Chem. Chem. Phys., 2014,16, 13477-13482
Article type
Paper
Author version available

Defect-induced semiconductor to metal transition in graphene monoxide

J. Woo, K. Yun, S. B. Cho and Y. Chung, Phys. Chem. Chem. Phys., 2014, 16, 13477
DOI: 10.1039/C4CP01518E

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