First principles elaboration of low band gap ladder-type polymers.


Ladder-type polymers, obtained by small modifications of the atomic structure of ladder-type polythiophene, are studied using density-functional theory calculations. Within the local-density and GW approximations, it is found that upon a simple substitution of the sulfur atoms by nitrogen and boron atoms, the band structure of the resulting polymer exhibits… (More)
DOI: 10.1063/1.3081184

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