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Donor and acceptor levels of organic photovoltaic compounds from first principles

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dc.contributor.authorDabo, Ismaila-
dc.contributor.authorFerretti, Andrea-
dc.contributor.authorPark, Cheol-Hwan-
dc.contributor.authorPoilvert, Nicolas-
dc.contributor.authorLi, Yanli-
dc.contributor.authorCococcioni, Matteo-
dc.contributor.authorMarzari, Nicola-
dc.date.accessioned2024-05-16T01:16:34Z-
dc.date.available2024-05-16T01:16:34Z-
dc.date.created2020-07-29-
dc.date.created2020-07-29-
dc.date.created2020-07-29-
dc.date.issued2013-01-
dc.identifier.citationPhysical Chemistry Chemical Physics, Vol.15 No.2, pp.685-695-
dc.identifier.issn1463-9076-
dc.identifier.urihttps://hdl.handle.net/10371/202334-
dc.description.abstractAccurate and efficient approaches to predict the optical properties of organic semiconducting compounds could accelerate the search for efficient organic photovoltaic materials. Nevertheless, predicting the optical properties of organic semiconductors has been plagued by the inaccuracy or computational cost of conventional first-principles calculations. In this work, we demonstrate that orbital-dependent density-functional theory based upon Koopmans' condition [Phys. Rev. B, 2010, 82, 115121] is apt for describing donor and acceptor levels for a wide variety of organic molecules, clusters, and oligomers within a few tenths of an electron-volt relative to experiment, which is comparable to the predictive performance of many-body perturbation theory methods at a fraction of the computational cost.-
dc.language영어-
dc.publisherRoyal Society of Chemistry-
dc.titleDonor and acceptor levels of organic photovoltaic compounds from first principles-
dc.typeArticle-
dc.identifier.doi10.1039/c2cp43491a-
dc.citation.journaltitlePhysical Chemistry Chemical Physics-
dc.identifier.wosid000311963600036-
dc.identifier.scopusid2-s2.0-84870912216-
dc.citation.endpage695-
dc.citation.number2-
dc.citation.startpage685-
dc.citation.volume15-
dc.description.isOpenAccessY-
dc.contributor.affiliatedAuthorPark, Cheol-Hwan-
dc.type.docTypeArticle-
dc.description.journalClass1-
dc.subject.keywordPlusDENSITY-FUNCTIONAL THEORY-
dc.subject.keywordPlusPOLYCYCLIC AROMATIC-HYDROCARBONS-
dc.subject.keywordPlusPHOTOELECTRON-SPECTROSCOPY-
dc.subject.keywordPlusIONIZATION-POTENTIALS-
dc.subject.keywordPlusELECTRON-AFFINITIES-
dc.subject.keywordPlusGREENS-FUNCTION-
dc.subject.keywordPlusSOLAR-CELLS-
dc.subject.keywordPlusCLUSTERS-
dc.subject.keywordPlusVALENCE-
dc.subject.keywordPlusOCTOPUS-
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  • College of Natural Sciences
  • Department of Physics and Astronomy
Research Area Condensed Matter Physics, Nanoscale Photonics, Nanoscale Physics, 나노 물리와 나노 광자학, 응집 물질 물리

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