Ab initio molecular orbital calculation of 1,3,5-triazine derivatives as hosts for phosphorescent organic light emitting devices

Abstract

Novel triplet host materials 2,4,6-tris (diarylamino)-1,3,5-triazine derivatives (TRZ1-TRZ4) have been reported and from which TRZ2 as a host for Ir(ppy)(3) was particularly useful in producing high efficiency phosphorescent organic light emitting diodes (OLEDs). This paper reports the molecular orbital and energy level of these derivatives determined by ab initio calculation. The calculated triplet bandgap energy of TRZ1 has been found to be larger than that of TRZ2.