1975
DOI: 10.1002/pol.1975.180131001
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Molecular orbital calculation of the electronic structure of poly(N‐vinylcarbazole)

Abstract: Energy levels and molecular orbital wave functions of π‐electrons in a carbazole ring are calculated by the ω‐method. The result agrees well with observed optical absorption spectra of carbazole and poly(N‐vinylcarbazole) (PVCA). Molecular orbital wave functions are obtained for a PVCA chain in a 3/1 helix. The overlap integral between adjacent carbazole rings is evaluated for each molecular orbital of the ring. The result affords evidence for hole conduction in PVCA and explains the photoconductivity spectrum… Show more

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Cited by 8 publications
(3 citation statements)
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“…In bulk polymers, charge carriers have higher interchain mobility when the overlapping of related orbitals is large between two adjacent carbazole rings and disordered regions, in which carbazole rings do not stack regularly, acting as trapping sites for carriers. 9,17 Thus, the different steric structures of pendant groups are expected to endow various electrical behaviors to the device upon applying an external bias.…”
Section: Electrical Switching Behavior Of the Polymersmentioning
confidence: 99%
“…In bulk polymers, charge carriers have higher interchain mobility when the overlapping of related orbitals is large between two adjacent carbazole rings and disordered regions, in which carbazole rings do not stack regularly, acting as trapping sites for carriers. 9,17 Thus, the different steric structures of pendant groups are expected to endow various electrical behaviors to the device upon applying an external bias.…”
Section: Electrical Switching Behavior Of the Polymersmentioning
confidence: 99%
“…In the bulk polymer, carriers (holes) have a higher interchain mobility when the overlapping of related orbitals is large between two adjacent carbazole rings, and the disordered regions, in which carbazole rings do not stack regularly, act as trapping sites for carriers. 30 With the increases in spacer length and steric effect between the carbazole group and the polymer backbone, the electrical behavior observed upon application of an external bias to the device changes from that of a single conductivity state (for PVK) to that of the nonvolatile bistable states (for poly-(2-(N-carbazolyl)ethyl methacrylate, or PMCz) and then to that of the volatile bistable states (for poly(9-(2-((4-vinylbenzyl)oxy)ethyl)-9H-carbazole, or PVBCz). We have previously observed bistable electrical switching in the PMCz device.…”
Section: Introductionmentioning
confidence: 99%
“…In the thin films of polymer materials, the loosely packed supermolecular chains in the disordered regions, together with the chain ends and folding, usually act as trapping sites for charge carriers 225 and lead to low conductance of the material. If conformational ordering of the π conjugated moieties (which are effective carrier transport components) can be achieved under the application of external electric field or voltage, higher interchain mobility can be then obtained through the overlapping of related orbitals between two adjacent groups.…”
Section: Resistive Switching Mechanisms In Organic Materialsmentioning
confidence: 99%