Theoretical Study on the Charge Transport Property of Thia- or Selenadiazole Compound
作者: Shan-Shan Zhao Dong-Hua HuTie-Chao Jiang
刊名: Asian Journal of Chemistry, 2015, Vol.27 (3)
来源数据库: Asian Journal of Chemistry
DOI: 10.14233/ajchem.2015.17490
关键词: DFTMarcus theoryBand structure.
原始语种摘要: 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...
全文获取路径: 亚洲化学杂志  (合作)

  • ethynyl 乙炔基
  • ambipolar 二极的
  • intermolecular 分子间的
  • transporting 运输机
  • anthracene 
  • reorganization 改编
  • favor 庇护
  • material 充填料
  • interaction 相互酌
  • semiconducting 半导体的