A boron-containing molecule as an efficient electron-transporting material with low-power consumption

We theoretically propose a boron-containing molecule, hexaboracyclophane (HBCP), as an electron-transporting (ET) material with low-power loss. We calculate the vibronic coupling of HBCP, comparing them with those of other ET materials, tris-(8-hydroxyquinoline) aluminum(III) (Alq(3)) and tris[3-(3-pyridyl)mesityl]borane (3TPYMB). Using the nonequilibrium Green's function method to evaluate their single molecular ET properties, we show that HBCP exhibits more efficient and lower-power consumption than Alq(3) and 3TPYMB. HBCP has suitable highest occupied molecular orbital and lowest unoccupied molecular orbital energy levels as an electron-transport layer when Alq(3) is employed as an emitter. (C) 2010 American Institute of Physics. [doi:10.1063/1.3499310]