Radical based molecular transport system as good molecular spintronics device predicted by first-principles study

Using a first-principles approach based on non-equilibrium Green's functions combing density functional theory, the transport properties of "radical-r-radical" molecule sandwiched between two gold leads are investigated. The strong negative differential resistance (DNR) effect and spin filtration are obtained. We also find that the bias can manipulate the spin current sign and the magnetization configuration, which indicates that such molecular transport system (TS) has strong magnetoelectric effect and promises potential applications in the field of molecular spintronics in the future. (C) 2017 Elsevier B.V. All rights reserved.