Comparison of the Theoretical and Experimental Band Structure of Poly (Vinylidene Fluoride) Crystal

Authors

Chun-Gang Duan, University of Nebraska at OmahaFollow
Wai-Ning Mei, University of Nebraska at OmahaFollow
John R. Hardy, University of Nebraska-Lincoln
Stephen Ducharme, University of Nebraska-LincolnFollow
Jaewu Choi, University of Nebraska-LincolnFollow
Peter A. Dowben, University of Nebraska-LincolnFollow

Document Type

Article

Publication Date

1-1-2003

Publication Title

Europhysics Letters

Volume

61

First Page

81

Last Page

87

Abstract

The electronic structure and band symmetries of the ferroelectric phase of poly (vinylidene fluoride) (PVDF) are studied by using the first-principles density-functional method. Our calculated results agree well with the angle-resolved photoemission experiments. We find that the PVDF crystal has an energy gap of about 6 eV at the Γ-point. Large dispersion of the valence band is found only along the chain direction, which is consistent with the quasi-one-dimensional nature of PVDF. In particular, the band symmetries of the valence states deduced theoretically are in good agreement with experiment. Finally, further investigations on the electronic structure of poly(trifluoroethylene) (PTrFE) reveal that the replacement of -(CH₂- CF₂)- by -(CHF- CF₂)- does not change major features of the band structure.

Comments

Published by EDP Sciences. Europhysics Letters 61, 81-87 (2003). Permission to use. © EDP Sciences 2003.

Recommended Citation

Duan, Chun-Gang; Mei, Wai-Ning; Hardy, John R.; Ducharme, Stephen; Choi, Jaewu; and Dowben, Peter A., "Comparison of the Theoretical and Experimental Band Structure of Poly (Vinylidene Fluoride) Crystal" (2003). Physics Faculty Publications. 6.
https://digitalcommons.unomaha.edu/physicsfacpub/6