Large impurity effects in rubrene crystals: First-principles calculations
Journal Article
·
· Physical Review B
- Aristotle University of Thessaloniki, Greece
- Vanderbilt University
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.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). National Center for Computational Sciences (NCCS)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC05-00OR22725
- OSTI ID:
- 1049130
- Journal Information:
- Physical Review B, Vol. 78, Issue 11; ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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