Journal
JOURNAL OF MATERIALS CHEMISTRY A
Volume 1, Issue 47, Pages 14927-14934Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3ta13610h
Keywords
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Funding
- DTRA Grant [HDTRA1-10-1-0016]
- William A. and Nancy F. McMinn Endowment at Vanderbilt University
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Doping with nitrogen in controllable configurations is very valuable to tailor the properties of graphene. Here we report density-functional theory calculations of chemical reactions of ammonia, a widely used nitrogen source, at vacancies and edges of graphene, through which we explore strategies to achieve N-doped graphene with optimized properties. We show that at different defects, ammonia reacts to form nitrogen impurities in distinct configurations, i.e. graphitic-N at single vacancies, pyridinic- or pyrrolic-N at divacancies, pyrrolic-N at armchair edges, and N in a four-member ring at zigzag edges. Moreover, different nitrogen-related defect configurations introduce distinct changes in the electronic structure of graphene. By calculating the core level shift of C-1s electrons, we find configuration-dependent redistribution of electrons around the N-dopant. A discussion of how to achieve optimized doping and enhanced chemical reactivity in experiments is included.
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