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      Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations

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          The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties

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            Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

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              Management of singlet and triplet excitons for efficient white organic light-emitting devices.

              Lighting accounts for approximately 22 per cent of the electricity consumed in buildings in the United States, with 40 per cent of that amount consumed by inefficient (approximately 15 lm W(-1)) incandescent lamps. This has generated increased interest in the use of white electroluminescent organic light-emitting devices, owing to their potential for significantly improved efficiency over incandescent sources combined with low-cost, high-throughput manufacturability. The most impressive characteristics of such devices reported to date have been achieved in all-phosphor-doped devices, which have the potential for 100 per cent internal quantum efficiency: the phosphorescent molecules harness the triplet excitons that constitute three-quarters of the bound electron-hole pairs that form during charge injection, and which (unlike the remaining singlet excitons) would otherwise recombine non-radiatively. Here we introduce a different device concept that exploits a blue fluorescent molecule in exchange for a phosphorescent dopant, in combination with green and red phosphor dopants, to yield high power efficiency and stable colour balance, while maintaining the potential for unity internal quantum efficiency. Two distinct modes of energy transfer within this device serve to channel nearly all of the triplet energy to the phosphorescent dopants, retaining the singlet energy exclusively on the blue fluorescent dopant. Additionally, eliminating the exchange energy loss to the blue fluorophore allows for roughly 20 per cent increased power efficiency compared to a fully phosphorescent device. Our device challenges incandescent sources by exhibiting total external quantum and power efficiencies that peak at 18.7 +/- 0.5 per cent and 37.6 +/- 0.6 lm W(-1), respectively, decreasing to 18.4 +/- 0.5 per cent and 23.8 +/- 0.5 lm W(-1) at a high luminance of 500 cd m(-2).
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                Author and article information

                Journal
                JCPSA6
                The Journal of Chemical Physics
                J. Chem. Phys.
                AIP Publishing
                0021-9606
                1089-7690
                August 14 2015
                August 14 2015
                August 11 2015
                : 143
                : 6
                : 064102
                Affiliations
                [1 ]Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482, USA
                [2 ]Department of Chemistry, University of California, Berkeley, California 94720, USA
                [3 ]Q-Chem Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA
                [4 ]Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz, Germany
                [5 ]Department of Chemistry, Centre for Theoretical and Computational Chemistry, University of Oslo, N-0315 Oslo, Norway
                Article
                10.1063/1.4927785
                26277122
                b2b7363a-169d-4c54-a599-ddf8e51b94d9
                © 2015

                https://publishing.aip.org/authors/rights-and-permissions

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