TY - JOUR
T1 - 一种基于风车格结构的有效降低内重组能的咔唑类格子化分子
AU - Shi, Haihan
AU - Wu, Xiangping
AU - Peng, Xinzhe
AU - Yu, Guojing
AU - Dong, Chaoyang
AU - Ji, Yaoyao
AU - Yang, Siwen
AU - Chen, Junlin
AU - Wang, Jin
AU - Ran, Xueqin
AU - Yang, Lei
AU - Xie, Linghai
AU - Huang, Wei
N1 - Publisher Copyright:
© 2020, Higher Education Press. All right reserved.
PY - 2020/7/10
Y1 - 2020/7/10
N2 - The charge mobility of organic semiconductor materials has been a research hotspot. A new type of grid-like organic semiconductor material was designed and calculated through density functional theory(DFT). The structures of windmill-like grid composed of four carbazoles(GZP) were discussed in detail, as well as their thermodynamic and electronic properties. The results show that they have such a regular structure that may be easily synthesized in the laboratory. The boat-like GZP1(0 kJ/mol) is more stable than the ship-type GZP2(122.88 kJ/mol). The internal and external diameters of GZP1 are 0.298 and 1.079 nm, respectively. Especially, the internal recombination energy of GZP1 is very low, so that it can be used as a good charge transport material.
AB - The charge mobility of organic semiconductor materials has been a research hotspot. A new type of grid-like organic semiconductor material was designed and calculated through density functional theory(DFT). The structures of windmill-like grid composed of four carbazoles(GZP) were discussed in detail, as well as their thermodynamic and electronic properties. The results show that they have such a regular structure that may be easily synthesized in the laboratory. The boat-like GZP1(0 kJ/mol) is more stable than the ship-type GZP2(122.88 kJ/mol). The internal and external diameters of GZP1 are 0.298 and 1.079 nm, respectively. Especially, the internal recombination energy of GZP1 is very low, so that it can be used as a good charge transport material.
KW - Density functional theory
KW - Electronic structure
KW - Fluorene
KW - Non covalent interaction
KW - Reorganization energy
UR - http://www.scopus.com/inward/record.url?scp=85087884573&partnerID=8YFLogxK
U2 - 10.7503/cjcu20200054
DO - 10.7503/cjcu20200054
M3 - 文章
AN - SCOPUS:85087884573
SN - 0251-0790
VL - 41
SP - 1670
EP - 1676
JO - Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities
JF - Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities
IS - 7
ER -