Theoretical Study on the Charge Transport Property of Thia- or Selenadiazole Compound

Shan-Shan Zhao1, Dong-Hua Hu1,* and Tie-Chao Jiang2,*

1Medicinal Materials Synthesis and Design Lab, ChangChun University of Chinese Medicine, Changchun, Jilin, 130117, P.R. China

2China-Japan Union Hospital of Jilin University, Jilin University, Changchun, Jilin, 130033, P.R. China

*Corresponding authors: E-mail:


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 p-p 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.


DFT, Marcus theory, Band structure.

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