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HOMO-LUMO gap and optical gap of Si quantum dots through DFT and TD-DFT methods

par Iacobellis, Nicolas ;Vaeck, Nathalie
Référence Theory and Applications of Computational Chemistry 2016 (29-08 au 02-09-2016: Seattle, Washington, USA)
Publication Non publié, 2016-08-29

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Résumé :

The potential applications of quantum dots (QDs) are numerous. Two of them are of particular interest to the future of computer technology: the single electron transistor (SET) and the use of exciton states for quantum computing. In both cases, the intervention of an external electromagnetic field is required and adds to the complexity of a theoretical model. The final goal of this work is to understand the electronic dynamics of silicon QDs through the use of quantum control, i.e. the use of complex electromagnetic pulses to control phenomena at the pico- or even femtosecond time scale. This will for example allow us to populate a dark excitonic state like we did for dark vibrational levels in acetylene.The first step of this work involves getting knowledge of the structural variables of interest for our system: excitonic levels, transition dipole moments, coupling matrix elements, etc. In order to do so, we use DFT and TD-DFT methods, both with atomic basis sets and plane wave basis set for the sake of comparison.