Molecular orbital engineering of single-molecular light emission

A concept of single-molecular light emission is theoretically proposed by using a π-conjugated molecule linked by meta-phenylene couplers, gold as the anode, and calcium as the cathode. The molecule, which comprises perylene at the center as the light-emitting moiety and two phenylacetylenes as the hole- and electron-transporting moieties, is designed to have localized π-MOs with an appropriate energy gradient to efficiently transport carriers at the single-molecular level.