Modeling the Effect of Film Morphology on the Performance of an OLED Device
Organic Light Emitting Diode (OLED) technology is replacing the liquid crystal displays (LCD) in cell phones and is also expected to impact television displays in the future. Dow has an active OLED research program. To complement and ultimately drive this effort, it is necessary to develop efficient computational screening tools for selection and optimization of target molecules. To this end we sought to identify and expand on existing models used by Dow that can better predict the mobility of electrons and holes in organic materials. We focused on N,N'- bis(1-naphthyl)-N,N'-diphenyl-1,1'-biphenyl-4,4'-diamine (NPD), frequently used in academic studies of organic light-emitting diodes; we also studied 4,4'-Bis(N-carbazolyl)-1,1'-biphenyl (CBP), tris(4-carbazoyl-9-ylphenyl)amine (TCTA), and bathophenanthroline (BPhen). We developed a workflow, using a combination of molecular dynamics and quantum chemistry calculations, to predict trends in the electronic structure that correlate with measured electron and hole mobilities of small molecule materials such as NPD for OLEDs, comparing with measurements in the literature and at Dow. This work comprised a first step toward predictive charge carrier mobilities in small-molecule electronic materials with complex morphologies.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Desert Research Inst. (DRI), Reno, NV (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); DOW Chemical
- DOE Contract Number:
- AC02-05CH11231; 00001152
- OSTI ID:
- 1670773
- Report Number(s):
- CRADA-LBNL-2001362; FP00003009
- Country of Publication:
- United States
- Language:
- English
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