Abstract:
:The nitrogen doping and phenyl substitution effects on the geometries, molecular stacking character, electronic, and charge transport properties of tetrabenzoheptacene (TTBH) have been investigated by means of density functional theory (DFT) calculation and incoherent charge hopping model. Our results indicate that the nitrogen doping (TTH) at the 6,8,15,17 positions improves its stability in air and the ability of electron injection and in the meantime slightly changes the molecular stacking due to the C-H···N interaction. For both TTBH and TTH, large hole transport mobility (μh) and electron transport mobility (μe), which are on the same order of magnitude, are given rise by their dense displaced π-stacking in crystal. Comparatively, the phenyl substitution (Ph-TTBH) at the 6,8,15,17 positions adopts a non-planar conformation, adverse to close packing and therefore leads to smaller electron/hole transport mobility (μ) than those of TTBH and TTH. The calculations suggest TTBH and TTH are promising candidates for excellent ambipolar OFET materials.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Guan L,Wang W,Shao R,Liu F,Yin Sdoi
10.1007/s00894-015-2677-2subject
Has Abstractpub_date
2015-05-01 00:00:00pages
126issue
5eissn
1610-2940issn
0948-5023journal_volume
21pub_type
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