First principle electron transport modeling of Be-doped organic molecular junctions

The transport properties of beryllium doped anthracene molecular junction are investigated using density functional non-equillibrium Green’s function method. The equilibrium conductance of anthracene Metal-molecule-Metal (MmM) junction increases by approximately 77% by adding beryllium impurity to it. The electronic transport characteristics under both zero bias as well as finite bias are explored of such molecular junction. We observe novel attributes such as molecular rectification and NDR behavior for the molecular junction under consideration. It is found that the doping effect of Be- atom significantly changes the transport properties of aromatic molecular junction. Our findings shed light on the electron transport metrics that affect the conductance of MmM junctions within appreciable transmission limits. We firmly believe that the results deduced in this paper can be generalized for other aromatic molecular junctions as well.