Tuning electronic properties in graphene quantum dots by chemical functionalization: Density functional theory calculations

Tuning electronic properties in graphene quantum dots by chemical functionalization: Density... Chemical Physics Letters 695 (2018) 138–148 Contents lists available at ScienceDirect Chemical Physics Letters journal homepage: www.elsevier.com/locate/cplett Research paper Tuning electronic properties in graphene quantum dots by chemical functionalization: Density functional theory calculations a,⇑ b c Hazem Abdelsalam , Hanan Elhaes , Medhat A. Ibrahim Department of Theoretical Physics, National Research Centre, Giza 12622, Egypt Physics Department, Faculty of Women for Arts, Science, and Education, Ain Shams University, 11757 Cairo, Egypt Spectroscopy Department, National Research Centre, Giza 12622, Egypt ar ti c l e i nf o ab stra ct Article history: The energy gap and dipole moment of chemically functionalized graphene quantum dots are investigated Received 12 December 2017 by density functional theory. The energy gap can be tuned through edge passivation by different elements In final form 6 February 2018 or groups. Edge passivation by oxygen considerably decreases the energy gap in hexagonal nanodots. Available online 7 February 2018 Edge states in triangular quantum dots can also be manipulated by passivation with fluorine. The dipole moment depends on: (a) shape and edge termination of the quantum dot, (b) attached group, and (c) position to which the groups are attached. Depending on the position of attached groups, the http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Chemical Physics Letters Elsevier

Tuning electronic properties in graphene quantum dots by chemical functionalization: Density functional theory calculations

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Publisher
Elsevier
Copyright
Copyright © 2018 Elsevier B.V.
ISSN
0009-2614
eISSN
1873-4448
D.O.I.
10.1016/j.cplett.2018.02.015
Publisher site
See Article on Publisher Site

Abstract

Chemical Physics Letters 695 (2018) 138–148 Contents lists available at ScienceDirect Chemical Physics Letters journal homepage: www.elsevier.com/locate/cplett Research paper Tuning electronic properties in graphene quantum dots by chemical functionalization: Density functional theory calculations a,⇑ b c Hazem Abdelsalam , Hanan Elhaes , Medhat A. Ibrahim Department of Theoretical Physics, National Research Centre, Giza 12622, Egypt Physics Department, Faculty of Women for Arts, Science, and Education, Ain Shams University, 11757 Cairo, Egypt Spectroscopy Department, National Research Centre, Giza 12622, Egypt ar ti c l e i nf o ab stra ct Article history: The energy gap and dipole moment of chemically functionalized graphene quantum dots are investigated Received 12 December 2017 by density functional theory. The energy gap can be tuned through edge passivation by different elements In final form 6 February 2018 or groups. Edge passivation by oxygen considerably decreases the energy gap in hexagonal nanodots. Available online 7 February 2018 Edge states in triangular quantum dots can also be manipulated by passivation with fluorine. The dipole moment depends on: (a) shape and edge termination of the quantum dot, (b) attached group, and (c) position to which the groups are attached. Depending on the position of attached groups, the

Journal

Chemical Physics LettersElsevier

Published: Mar 1, 2018

References

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