"Doping" pentacene with sp(2)-phosphorus atoms: towards high performance ambipolar semiconductors

作者：Long, Guankui; Yang, Xuan; Chen, Wangqiao; Zhang, Mingtao^*; Zhao, Yang^*; Chen, Yongsheng^*; Zhang, Qichun^*

来源：Physical Chemistry Chemical Physics, 2016, 18(4): 3173-3178.

DOI：10.1039/c5cp06200d

• FIELD-EFFECT TRANSISTORS
• THIN-FILM TRANSISTORS
• CHARGE-TRANSPORT PARAMETERS
• PHOSPHORUS-DOPED GRAPHENE
• CLEAN REACTION STRATEGY
• ORGANIC SEMICONDUCTORS
• N-TYPE
• PHYSICAL-PROPERTIES
• OPTICAL-PROPERTIES
• HETEROACENES

Recent research progress in black phosphorus sheets strongly encourages us to employ pentacene as a parent system to systematically investigate how the "doping" of sp(2)-phosphorus atoms onto the backbone of pentacene influences its optical and charge transport properties. Our theoretical investigations proved that increasing the contribution of the p(z) atomic orbital of the sp(2)-phosphorus to the frontier molecular orbital of phosphapentacenes could significantly decrease both hole and electron reorganization energies and dramatically red-shift the absorption of pentacene. The record smallest hole and electron reorganization energies of 69.80 and 95.74 meV for heteropentacene derivatives were obtained. These results suggest that phosphapentacenes ( or phosphaacenes) could be potential promising candidates to achieve both higher and balanced mobilities in organic field effect transistors and realize a better power conversion efficiency in organic photovoltaics.

• 出版日期2016-1-28
• 单位南阳理工学院; 南开大学