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@article{Hilderbrand:2019:10.1021/acs.jpcc.8b09894,
author = {Hilderbrand, M and Abualnaja, F and Makwana, Z and Harrison, N},
doi = {10.1021/acs.jpcc.8b09894},
journal = {Journal of Physical Chemistry C},
pages = {4475--4482},
title = {Strain engineering of adsorbate self-assembly on graphene for band gap tuning},
url = {http://dx.doi.org/10.1021/acs.jpcc.8b09894},
volume = {123},
year = {2019}
}

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TY  - JOUR
AB  - Recent interest in functionalized graphene has been motivated by the prospect of creating a two-dimensional semiconductor with a tunable band gap. Various approaches to band gap engineering have been made over the last decade, one of which is chemical functionalization. In this work, a predictive physical model of the self-assembly of halogenated carbene layers on graphene is suggested. Self-assembly of the adsorbed layer is found to be governed by a combination of the curvature of the graphene sheet, local distortions, as introduced by molecular adsorption, and short-range intermolecular repulsion. The thermodynamics of bidental covalent molecular adsorption and the resultant electronic structure are computed using density functional theory. It is predicted that a direct band gap is opened that is tunable by varying coverages and is dependent on the ripple amplitude. This provides a mechanism for the controlled engineering of graphene’s electronic structure and thus its use in semiconductor technologies.
AU  - Hilderbrand,M
AU  - Abualnaja,F
AU  - Makwana,Z
AU  - Harrison,N
DO  - 10.1021/acs.jpcc.8b09894
EP  - 4482
PY  - 2019///
SN  - 1932-7447
SP  - 4475
TI  - Strain engineering of adsorbate self-assembly on graphene for band gap tuning
T2  - Journal of Physical Chemistry C
UR  - http://dx.doi.org/10.1021/acs.jpcc.8b09894
UR  - http://hdl.handle.net/10044/1/67268
VL  - 123
ER  -

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Nicholas M Harrison

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