Oscar A. Douglas-Gallardo
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Cristián Gabriel Sánchez
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Esteban Vöhringer-Martinez
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<p>Nowadays, the search of efficient methods able to reduce the high atmospheric carbon dioxide
concentration has turned into a very dynamic research area. Several environmental problems
have been closely associated with the high atmospheric level of this greenhouse gas. Here,
a novel system based on the use of surface-functionalized silicon quantum dots (sf -SiQDs)
is theoretically proposed as a versatile device to bind carbon dioxide. Within this approach,
carbon dioxide trapping is modulated by a photoinduced charge redistribution between the
capping molecule and the silicon quantum dots (SiQDs). Chemical and electronic properties
of the proposed SiQDs have been studied with Density Functional Theory (DFT) and Density
Functional Tight-Binding (DFTB) approach along with a Time-Dependent model based on
the DFTB (TD-DFTB) framework. To the best of our knowledge, this is the first report
that proposes and explores the potential application of a versatile and friendly device based
on the use of sf -SiQDs for photochemically activated carbon dioxide fixation. </p>
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Moments-based tight-binding calculations of local electronic structure in InAs/GaAs quantum dots for comparison to experimental measurements
