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- W2004113344 abstract "Carrier mobilities of rubrene films are among the highest values reported for any organic semiconductor. Here, we probe with first-principles calculations the sensitivity of rubrene crystals on impurities. We find that isolated oxygen impurities create distinct peaks in the electronic density of states consistent with observations of defect levels in rubrene and that increased O content changes the position and shape of rubrene energy bands significantly. We also establish a dual role of hydrogen as individual H species and H impurity pairs create and annihilate deep carrier traps, respectively. The results are relevant to the performance and reliability of rubrene-based devices." @default.
- W2004113344 created "2016-06-24" @default.
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- W2004113344 date "2008-09-22" @default.
- W2004113344 modified "2023-09-24" @default.
- W2004113344 title "Large impurity effects in rubrene crystals: First-principles calculations" @default.
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- W2004113344 doi "https://doi.org/10.1103/physrevb.78.115205" @default.
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