Issue 4, 2016

“Doping” pentacene with sp2-phosphorus atoms: towards high performance ambipolar semiconductors

Abstract

Recent research progress in black phosphorus sheets strongly encourages us to employ pentacene as a parent system to systematically investigate how the “doping” of sp2-phosphorus atoms onto the backbone of pentacene influences its optical and charge transport properties. Our theoretical investigations proved that increasing the contribution of the pz atomic orbital of the sp2-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.

Graphical abstract: “Doping” pentacene with sp2-phosphorus atoms: towards high performance ambipolar semiconductors

Supplementary files

Article information

Article type
Paper
Submitted
14 Oct 2015
Accepted
17 Dec 2015
First published
22 Dec 2015

Phys. Chem. Chem. Phys., 2016,18, 3173-3178

Author version available

“Doping” pentacene with sp2-phosphorus atoms: towards high performance ambipolar semiconductors

G. Long, X. Yang, W. Chen, M. Zhang, Y. Zhao, Y. Chen and Q. Zhang, Phys. Chem. Chem. Phys., 2016, 18, 3173 DOI: 10.1039/C5CP06200D

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