Modelling ferroic functional elements
Research output: Contribution to journal › Research article › Contributed › peer-review
Contributors
Abstract
The present study aims at the modelling of an organic field-effect transistor generated by the self-assembly of field-sensitive molecules on the surfaces of ferroic oxides. Electronic-structure-based methods for the microscopic properties of the surface, the molecules, and the respective interactions are combined with classical modelling on the self-assembly of larger adsorbate arrays on a scale-hopping basis. The structural and electronic characteristics of a realistic, stepped titanate surface as well as the electric field strength above such a surface are modelled quantum-mechanically by a combination of density-functional theory (DFT) and density-functional-based tight-binding (DF-TB). The effect of such fields on the elctronic and optical properties of polarizable organic molecules is investigated by the time-dependent analogues of the DFT and DF-TB methods. For the integration of organic components via self-assembly a classical Ising Hamiltonian is developped for the coverage of stepped surfaces with molecules and parametrized on the basis of ab-initio and first-principles data.
Details
Original language | English |
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Pages (from-to) | 211-218 |
Number of pages | 8 |
Journal | Journal of Computer-Aided Materials Design |
Volume | 14 |
Issue number | Suppl 1 |
Publication status | Published - Dec 2007 |
Peer-reviewed | Yes |
External IDs
ORCID | /0000-0002-2484-4158/work/174788804 |
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Keywords
ASJC Scopus subject areas
Keywords
- Density functional theory, Ferroic oxides, Polarizability of molecules, Surfaces