期刊
PHYSICAL REVIEW LETTERS
卷 90, 期 8, 页码 -出版社
AMERICAN PHYSICAL SOC
DOI: 10.1103/PhysRevLett.90.086401
关键词
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We present a theoretical study of the transport parameters in a prototype conjugated-polymer, poly-para-phenylenevinylene, in two different possible crystalline packings. Our analysis is performed through density-functional electronic structure calculations, and allows one to obtain the fundamental parameters describing charge transport. The transfer integrals are found to be a crucial quantity to appreciate the effects of crystalline aggregation on conduction properties: our results indicate that interchain interactions can be viewed as a tunable parameter for the design of efficient electronic devices based on organic materials.
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