The ab initio computational approach of distributed response analysis is used to quantify how electrons move across conjugated molecules in an electric field, in analogy to conduction. The method promises to be valuable for characterizing the conductive behavior of single molecules in electronic devices.
If Moore's law (every 12-24 months the number of transistors on a silicon chip doubles) is to continue to apply until the year 2020, transistor features will have to shrink to molecular scale. This small size will lead to problems that spell the end of Moore's law in classical system architecture. These problems are related to the way dopants are distributed in each device. As transistor size decreases, dopants may aggregate, or statistical deviations in dopant density from device to device may become important. Equally serious is that very small transistors must have very small insulator gates. As dimensions decrease, quantum mechanical tunneling across the gate becomes important. At very small scales, this tunneling acts to decrease device efficiency, presenting a significant limitation: as processing power increases, computationally intensive fields such as virtual reality, complex image recognition, nanorobotics, and real-time holography develop and demand increases in step.In recent years, this need for new transistor architecture has stimulated the emerging field of molecular-scale electronics (1-10). It has been demonstrated that these impediments can be overcome by using a nonclassical device architecture that does not rely on doping or inversion layer-conduction channel formation. Thorough overviews of the concepts, prospects, and expected impact of molecular electronic devices have been given in the literature (7,(11)(12)(13)(14).The work of Tour, Reed, and colleagues (5) on two-terminal self-assembled monolayer (SAM) devices has advanced the technology of molecular electronic devices. Their nanoscale device uses charge flow in the conjugated molecule 2Ј-amino-4-ethynylphenyl-4Ј-ethynylphenyl-5Ј-nitro-1-benzenethiol, which has polar functional groups that can be used to switch the device. Applying a voltage to the gate electrode sets up an electric field, to which the polar groups respond by changing their orientation, breaking the effective conjugation between adjacent carbon atoms and hence limiting current flow, corresponding to switching from the ON to the OFF state (1, 3-5, 15, 16). Current-voltage measurements at 60 K showed an ON-OFF peak-to-valley ratio of 1,030:1 (5).Three-terminal molecular devices, such as the SAM organic field effect transistor (SAMFET) as reported by Schön et al. (9,10), in contrast to two-terminal devices have the ability to modulate the conductance and achieve gain in logic circuits. A schematic of the SAMFET device using the molecule 4,4Ј-biphenyldithiol (BPDT) as reported in refs. 9 and 10 is shown in Fig. 1, with a SAM connected to source and drain electrodes. It is reported that the drain current can be modulated by Ϸ5 orders of magnitude by an applied gate voltage....