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8586607 
Journal Article 
Theoretical study on the charge transport property of Thia-or selenadiazole compound 
Zhao, SS; Hu, DH; Jiang, TC 
2015 
Yes 
Asian Journal of Chemistry
ISSN: 0970-7077
EISSN: 0975-427X 
Chemical Publishing Co. 
27 
3 
837-840 
English 
In this work, we carried out theoretical investigation on the charge-transporting nature of 4,11-bis-[(triisopropylsilanyl)-ethynyl]-2-thia-1,3-diaza-cyclopenta[b]anthracene (1) and 4,11-bis-[(triisopropylsilanyl)-ethynyl]-2-selena-1,3-diaza-cyclopenta[b]anthracene (2) by Marcus theory and first-principle band structure. The character of the frontier molecular orbitals, reorganization energies, transfer integrals and band structures are considered in detail. The results show that the compounds 1 and 2 are ambipolar material, both electron and hole are favor of transporting. The intermolecular π-π ineraction and S···N/Se···N interaction provide the holes and electrons transport channels. The introduction of Se atom can effectively reduce the reorganization energy and considerably improve the electron transfer integrals, thus 2 is found to be a good candidate for ambipolar semiconducting material with high mobility and balanced transport. 
Band structure; DFT; Marcus theory