title: Theoretical studies on electronic structures and photophysical properties of anthracene derivatives as hole-transporting materials for OLEDs.
abstract: The electronic structures and photophysical properties of anthracene derivatives as hole-transporting materials (HTM) in OLEDs have been studied by DFT and TD-DFT methods. Thiophene and triphenylamine (TPA) moieties are used as substituents in anthracene based HTMs providing FATn and FAPn compounds (n=1-2), respectively. The calculated electronic levels by B3LYP show proper energy matching of FAPn and hole-injecting layer (HIL), indicating that the hole-transports of the FAPn compounds are better than the FATn compounds. The photophysical properties calculated by TD-B3LYP elucidate that TPA in FAPn compounds acts as electron donating group and induces charge transfer character in the absorptions. Furthermore, the calculated ionization potential (IP), electron affinity (EA) and reorganization energies also revealed that the extended FAP2 compound has the highest charge-transporting ability among the studied compounds. The calculated results are consistent to our experimental observations showing that FAP2 exhibits bright fluorescence with highest quantum yield in electroluminescent devices. Understanding of these properties is useful for further design of new HTMs of desired properties, such as high efficiency and stability.
authors: National Nanotechnology Center, National Science and Technology Development Agency, Klong Luang, Pathumthani 12120, Thailand.
authors: Chirawat
authors: C
authors: Chitpakdee
authors: National Nanotechnology Center, National Science and Technology Development Agency, Klong Luang, Pathumthani 12120, Thailand. Electronic address: supawadee@nanotec.or.th.
authors: Supawadee
authors: S
authors: Namuangruk
authors: Laboratory for Computational and Applied Chemistry, Department of Chemistry, Faculty of Science, Kasetsart University, Bangkok 10900, Thailand.
authors: Pipat
authors: P
authors: Khongpracha
authors: Center for Organic Electronic and Alternative Energy, Department of Chemistry and Center for Innovation in Chemistry, Faculty of Science, Ubon Ratchathani University, Ubon Ratchathani 34190, Thailand.
authors: Siriporn
authors: S
authors: Jungsuttiwong
authors: Center for Organic Electronic and Alternative Energy, Department of Chemistry and Center for Innovation in Chemistry, Faculty of Science, Ubon Ratchathani University, Ubon Ratchathani 34190, Thailand.
authors: Ruangchai
authors: R
authors: Tarsang
authors: Center for Organic Electronic and Alternative Energy, Department of Chemistry and Center for Innovation in Chemistry, Faculty of Science, Ubon Ratchathani University, Ubon Ratchathani 34190, Thailand.
authors: Taweesak
authors: T
authors: Sudyoadsuk
authors: School of Chemistry and Center of Excellence for Innovation in the Chemistry, Institute of Science, Suranaree University of Technology, Nakhon Ratchasima 30000, Thailand.
authors: Vinich
authors: V
authors: Promarak
mesh_terms: D000042:Absorption; D000873:Anthracenes / Q000737:chemistry*; D004566:Electrodes; D004583:Electrons; D008958:Models, Molecular; D055620:Optical Phenomena; D055095:Optics and Photonics; D013050:Spectrometry, Fluorescence; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: D000873:Anthracenes; C034020:anthracene
keywords: Anthracene; Hole-transporting material (HTM); OLED; TD-DFT; Triphenylamine (TPA)