Electronic band structure and intermolecular interaction in substituted thiophene polymorphs
Abstract
Total energy calculations based on a density-functional tight-binding scheme have been performed on polymorphic modifications of various thiophene crystals. The electronic band structures exhibit a quasi-one-dimensional interaction in the triclinic crystals, while the monoclinic modifications show no dispersion over the whole Brillouin zone. The main interaction mechanism can be described as a d-π wave function overlap between sulfur and carbon. The strong intermolecular interaction may induce an interchain excitation, responsible for the different optical properties of the polymorphs.
- Publication:
-
Physical Review B
- Pub Date:
- June 2001
- DOI:
- 10.1103/PhysRevB.63.233204
- Bibcode:
- 2001PhRvB..63w3204W
- Keywords:
-
- 71.15.Mb;
- 71.20.Rv;
- Density functional theory local density approximation gradient and other corrections;
- Polymers and organic compounds