The effects of the pyrazine ring on the geometrical and electronic structures, molecular stacking motifs, carrier injection, and transport properties as well as electronic band structures for some typical molecules with pyrazines (such as tetracene, pentacene, and π-extended tetrathiafulvalene derivatives) were theoretically investigated by quantum chemical methods. The introduction of pyrazine does not affect the molecular planarity and in the meantime largely decreases the energies of the highest occupied molecular orbitals and the lowest unoccupied molecular orbitals and hence improves their stability in air and ability of electron injection. More important, it is very helpful for prompting the molecular π-stacking. Small electron reorganization energies and large electronic coupling originated from their dense π-stacking give rise to their excellent electron transport properties, which makes them become a class of promising candidates for excellent n-type organic field-effect transistor (OFET) materials. So introducing pyrazine is an effective approach to obtain the excellent n-type OFET materials.
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films