Tuning electronic properties in graphene quantum dots by chemical functionalization: Density functional theory calculations
Abdelsalam, Hazem; Prof. Dr. Hanan Gouda Abdelwahab Ahmed Elhaes; Ibrahim, Medhat A.;
Abstract
© 2018 The energy gap and dipole moment of chemically functionalized graphene quantum dots are investigated by density functional theory. The energy gap can be tuned through edge passivation by different elements or groups. Edge passivation by oxygen considerably decreases the energy gap in hexagonal nanodots. 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 total dipole can be increased, decreased, or eliminated.
Other data
Title | Tuning electronic properties in graphene quantum dots by chemical functionalization: Density functional theory calculations | Authors | Abdelsalam, Hazem; Prof. Dr. Hanan Gouda Abdelwahab Ahmed Elhaes ; Ibrahim, Medhat A. | Keywords | Physics - Mesoscopic Systems and Quantum Hall Effect;HALF-METALLICITY;FULLERENE;GAS;Physics - Mesoscopic Systems and Quantum Hall Effect | Issue Date | 1-Mar-2018 | Publisher | ELSEVIER SCIENCE BV | Journal | Chemical Physics Letters | ISSN | 00092614 | DOI | 10.1016/j.cplett.2018.02.015 | Scopus ID | 2-s2.0-85041847067 | Web of science ID | WOS:000427386500021 |
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