期刊
JOURNAL OF PHYSICS-MATERIALS
卷 2, 期 3, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/2515-7639/ab1314
关键词
organic field-effect transistor; graphene; photoresponsive self-assembled monolayer; molecular dynamics; charge transport
资金
- M-ERA.NET project MODIGLIANI [2110]
- French national grant [ANR-10-LABX-0042-AMADEus]
- French national grant LAPHIA [ANR-10-IDEX-0003-02]
- Nouvelle Aquitaine region
- MCIA (Mesocentre de Calcul Intensif Aquitain)
- Marie Curie Fellowship (MILORD project) [748042]
- Fonds de la Recherche Scientifiques de Belgique (F.R.S.-FNRS) [2.5020.11]
- Federation Wallonie-Bruxelles
- Walloon Region [n1117545]
- BATWAL project by the Re'gion Wallonne [1318146]
- Fe'de'ration Wallonie-Bruxelles through the Action de Recherche Concertee (ARC) [16/21-077]
- European Union [696656]
- F.R.S.-FNRS of Belgium
- Marie Curie Actions (MSCA) [748042] Funding Source: Marie Curie Actions (MSCA)
Photoswitchable self-assembled monolayers (SAMs) in contact with a conductive or semiconductive layer can be used to remotely trigger changes in electrical current using light. In this study, we apply full-atomistic simulations to assess the changes in electronic structure and charge-transport properties of a graphene sheet in contact with an amorphous silica dielectric decorated by an azobenzene SAM. The simulations explicitly account for the structural and electrostatic disorder sourced by the dielectric, which turns out to be weakly affected by photoisomerization and spatially correlated over a length scale of 4-5 nm. Most interestingly, by combining large-scale (tight binding) density functional theory with Kubo-Greenwood quantum transport calculations, we predict that the trans-cis isomerization should induce a shift in surface electrostatic potential by a few tenths of a volt, accompanied by a variation in conductivity by a factor of about 3.
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