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Mechanisms of molecular doping of graphene: A first-principles study

Saha, Srijan Kumar and Chandrakanth, Reddy Ch and Krishnamurthy, HR and Waghmare, UV (2009) Mechanisms of molecular doping of graphene: A first-principles study. In: Physical Review B, 80 (15).

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Doping graphene with electron donating or accepting molecules is an interesting approach to introduce carriers into it, analogous to electrochemical doping accomplished in graphene when used in a field-effect transistor. Here, we use first-principles density-functional theory to determine changes in the electronic-structure and vibrational properties of graphene that arise from the adsorption of aromatic molecules such as aniline and nitrobenzene. Identifying the roles of various mechanisms of chemical interaction between graphene and a molecule, we bring out the contrast between electrochemical and molecular doping of graphene. Our estimates of various contributions to shifts in the Raman-active modes of graphene with molecular doping are fundamental to the possible use of Raman spectroscopy in (a) characterization of the nature and concentration of carriers in graphene with molecular doping, and (b) graphene-based chemical sensors.

Item Type: Journal Article
Publication: Physical Review B
Publisher: American Physical Society
Additional Information: Copyright for this article belongs to American Physical Society.
Department/Centre: Division of Physical & Mathematical Sciences > Physics
Date Deposited: 07 Dec 2009 05:22
Last Modified: 19 Sep 2010 05:52
URI: http://eprints.iisc.ac.in/id/eprint/24969

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