A diagrammatic illustration of electron transport through a graphene-dithiophene-graphene junction. Both the graphene sheets extend to infinity in and directions. (a) Side view of the junction, with being the vertical separation between planar areas of two graphene layers. (b) Perspective view of the junction proximity, with the blue (red) circles representing the link (anchor) atoms of the bridging molecule (graphene).
Each row represents a GMG junction. The left panel depicts the perspective view of the optimized structure, the right panel plots the LDOS in the energy window of , and the bridging molecule is sketched in the middle. The calculated transmission coefficient per spin, , is 0.065 for (a)-(b), 0.014 for (c)-(d), 0.13 for (e)-(f), and 0.068 for (g)-(h), respectively.
Side view of the (a) ideal and (b) optimized structures of a graphene-(1,4-diethynylbenzene)-graphene junction. (c) Perspective view from a twisted angle. Note that each link atom is bonded to two adjacent anchor atoms, and forms a three-member ring at each side.
Calculated zero-bias transmission spectrum for the GMG junction displayed in Figs. 3(a) and 3(b). Note the drastic reduction of near upon geometric relaxation.
A GMG junction with a gradually titled OTP2 molecular bridge. The horizontal distance between the two anchor atoms and the vertical separation between the planar areas of graphene are (in unit of Å): (a) and , (b) and , (c) and , and (d) and , respectively.
Transmission coefficient of a GMG junction of OTP2 molecular bridge as a function of . The circles represent calculated data and the connecting lines are guide to the eyes. The solid squares in inset represent the calculated second binding energy as a function of , and the red line is a linear fit.
vs the tilt angle of the OTP2 bridge in a GMG junction depicted in Fig. 4.
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