Theoretical studies of boron(III) complexes for the new blue luminescent material

Boron(III) complexes, BPh2(2-py-aza) and Bph2(2-py-in), are known as blue emitting materials. In this paper, we have studied various ligand effects of boron complex on the absorption (UV) and electroluminescence (EL) peaks computationally. To obtain optical properties, TD-DFT(B3LYP) methods are used with 6-31+G(d) basis set. It was found that EL peaks of those materials are calculated at 454 and 510 nm, which are considerably consistent with experimental data. From the results, we newly proposed two materials, BPh2(PBI-Me) and BPh2(PBI-Ph), as blue luminescent materials, whose calculated EL peaks are at 456 and 480 nm, respectively. Through the calculation results, newly designed compounds showed possibility as efficient and promising emitters in EL device.