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Title: DFT simulation of conductivity of the p-type doped and charge-injected cis-polyacetylene
Semiconducting conjugated polymers (CPs) have shown great potential in organic solar cells and organic field-effect transistors (OFETs), due to their tunable electronic and optical properties. In this study, we compare computational predictions of electronic and optical properties of ensembles of cis-polyacetylene (cis-PA) multiple oligomers in two different forms (a) undoped cis-PA and (b) cis- PA doped by phosphorous fluoride (PF6−) via density functional theory (DFT) with hybrid functionals. The comparison of undoped cis-PA under the constraint of injected charge carrier and cis-PA doped by PF6− shows that either doping or injection provides very similar features in electronic structure and optical properties. Doped and injected are similar to each other and different from the pristine, undoped PA. Computed results also indicate that the injection of charge carriers and adding p-type doping into the semiconducting CP model both greatly affect the conductivity. These observations provide a better understanding and practical use of the properties of polyacetylene films for flexible electronic applications.  more » « less
Award ID(s):
1944921
PAR ID:
10348654
Author(s) / Creator(s):
; ;
Date Published:
Journal Name:
Molecular Physics
ISSN:
0026-8976
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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