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We present a general atomistic ab initio‐based modeling approach and numerical implementation for the calculation of thermoelectric properties of carbon nanomaterials. The approach is based on density functional theory calculations of electronic and vibrational properties in combination with quantum transport theory in the Green function formalism. It allows to calculate charge and heat transport,...
Abstractauthoren Organic solar cells are a promising technology for a large area conversion of sunlight into electricity. In particular for solar cells based on oligomers (small molecules), efficient donor materials absorbing wavelengths larger than 780 nm are still rare. Here, we investigate three aza‐BODIPY dyes absorbing in the infrared. The addition of side groups leads to a red shift of the optical...
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