Lateral scaling and positioning effects of top-gate electrodes on single-molecule field-effect transistors

Molecular electronics aims at integrating controllable molecular devices into circuits or machines to realize certain functions. According to device configuration, molecular field-effect transistors with top-gate electrodes have great advantages for integration. Nevertheless, from technical aspects, it is difficult to control lateral scale and position of a top-gate electrode precisely. Therefore, one problem arises in how lateral scaling and positioning effects of a top-gate electrode affect device performance. To solve this problem, the electronic transport properties of single-molecule field-effect transistor configurations modulated by a series of partial-scale top-gate electrodes with different lateral scales and positions are studied by using non-equilibrium Green's function in combination with density functional theory, and compared with those of the full gate electrode (can be considered as a bottom gate electrode). The results show that lateral scaling and positioning effects indeed have a great impact on electronic transport properties of single-molecule field-effect transistor configurations. For [Formula: see text]-saturated 1,12-dodecanedithiol devices, larger lateral scale of a partial-scale top-gate electrode obtains larger amplification coefficient [Formula: see text] (ratio of device conductances with/without a gate electrode), and even larger [Formula: see text] than that of the full gate electrode. While lateral positioning effect has little influence on this device. For [Formula: see text]-conjugated 1,3,5,7,9,11-dodehexaene-1,12-dithiol devices, performance of a partial-scale top-gate electrode mainly depends on locations of its two edges, i.e. the number of [Formula: see text] bonds that it breaks. These results will provide theoretical directions in device designing and manufacturing in the future.