期刊
PHYSICAL REVIEW LETTERS
卷 88, 期 20, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.88.206403
关键词
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We perform ab initio calculations of optical properties for a typical semiconductor conjugated polymer, poly-para-phenylenevinylene, in both isolated chain and crystalline packing. In order to obtain results for excitonic energies and real-space wave functions we explicitly include electron-hole interaction within the density-matrix formalism. We find that the details of crystalline arrangement crucially affect the optical properties, leading to a richer exciton structure and opening nonradiative decay channels. This has implications for the optical activity and optoelectronic applications of polymer films.
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