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Published in 2018 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2018.05.012
Abstract: Abstract Using first principle methodologies we present here the judicious design of TTF-substituted acene based dyes for solar cell application while hollow ZnO quantum dots could be used as electron sink materials. By calculating the…
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Keywords:
design ttf;
acene;
substituted acene;
zno ... See more keywords
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Published in 2021 at "ACS sensors"
DOI: 10.1021/acssensors.0c02049
Abstract: In the nonresonant regime, molecular conductance decays exponentially with distance, limiting the fabrication of efficient molecular semiconductors at the nanoscale. In this work, we calculate the conductance of a series of acene derivatives connected to…
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Keywords:
length;
acene;
molecular conductance;
conductance ... See more keywords