The spin filtering effect and negative differential behavior of the graphene-pentalene-graphene molecular junction: a theoretical analysis.

Density functional theory (DFT) combined with nonequilibrium Green's function (NEGF) formalism are used to investigate the effects of substitutional doping by nitrogen and sulfur on transport properties of AGNR-pentalene-AGNR nanojunction. A considerable spin filtering capability in a wide bias range is observed for all systems, which may have potential application in spintronics devices. Moreover, all model devices exhibit a negative differential effect with considerable peak-to-valley ratio. Thus, our findings provide a way to produce multifunctional spintronic devices based on nitrogen and sulfur doped pentalene-AGNR nanojunctions. The underlying mechanism for this interesting behavior was exposed by analyzing the transmission spectrum as well as the electrostatic potential distribution. In addition, a system doped with an odd number of dopant shows a rectifying efficiency comparable to other systems. The above findings strongly imply that such a multifunctional molecular device would be a useful candidate for molecular electronics. Graphical abstract The graphene-pentalene-graphene molecular junction.