Molecular stacking character and charge transport properties of tetrabenzoheptacenes derivatives: the effects of nitrogen doping and phenyl substitution
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2677-2 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2677-2 | ||
| 245 | 0 | 0 | |a Molecular stacking character and charge transport properties of tetrabenzoheptacenes derivatives: the effects of nitrogen doping and phenyl substitution |h [Elektronische Daten] |c [Lin Guan, Wenliang Wang, Rong Shao, Fengyi Liu, Shiwei Yin] |
| 520 | 3 | |a 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 (μ h ) and electron transport mobility (μ e ), 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. Graphical Abstract In comparison with parent tetrabenzoheptacenes compound, the C-H···N hydrogen bonds interaction caused by nitrogen doping gives rise to different relative in-plane displacement of the dimer with shortest centroid distance in crystal structure. Such distinguish leads to the significantly different frontier molecular orbital interaction of monomers in the dimer, which explains the different nature of the charge transfer | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Charge transport |2 nationallicence | |
| 690 | 7 | |a Density functional theory |2 nationallicence | |
| 690 | 7 | |a Mobility |2 nationallicence | |
| 690 | 7 | |a Tetrabenzoheptacene |2 nationallicence | |
| 700 | 1 | |a Guan |D Lin |u Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, 710062, Xi'an, Shaanxi, People's Republic of China |4 aut | |
| 700 | 1 | |a Wang |D Wenliang |u Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, 710062, Xi'an, Shaanxi, People's Republic of China |4 aut | |
| 700 | 1 | |a Shao |D Rong |u Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, 710062, Xi'an, Shaanxi, People's Republic of China |4 aut | |
| 700 | 1 | |a Liu |D Fengyi |u Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, 710062, Xi'an, Shaanxi, People's Republic of China |4 aut | |
| 700 | 1 | |a Yin |D Shiwei |u Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, 710062, Xi'an, Shaanxi, People's Republic of China |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/5(2015-05-01), 1-9 |x 1610-2940 |q 21:5<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2677-2 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2677-2 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Guan |D Lin |u Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, 710062, Xi'an, Shaanxi, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Wang |D Wenliang |u Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, 710062, Xi'an, Shaanxi, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Shao |D Rong |u Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, 710062, Xi'an, Shaanxi, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Liu |D Fengyi |u Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, 710062, Xi'an, Shaanxi, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Yin |D Shiwei |u Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, 710062, Xi'an, Shaanxi, People's Republic of China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/5(2015-05-01), 1-9 |x 1610-2940 |q 21:5<1 |1 2015 |2 21 |o 894 | ||