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Nanoelectronics requires the development of a priori technology evaluationfor materials and device design that takes into account quantum physicaleffects and the explicit chemical nature at the atomic scale. Here, we presenta cross-platform quantum transport computation tool. Using first-principleselectronic structure, it allows for flexible and efficient calculations ofmaterials transport properties and realistic device simulations to extractcurrent-voltage and transfer characteristics. We apply this computationalmethod to the calculation of the mean free path in silicon nanowires withdopant and surface oxygen impurities. The dependence of transport on basis setis established, with the optimized double zeta polarized basis giving areasonable compromise between converged results and efficiency. Thecurrent-voltage characteristics of ultrascaled (3 nm length) nanowire-basedtransistors with p-i-p and p-n-p doping profiles are also investigated. It isfound that charge self-consistency affects the device characteristics moresignificantly than the choice of the basis set. These devices yieldsource-drain tunneling currents in the range of 0.5 nA (p-n-p junction) to 2 nA(p-i-p junction), implying that junctioned transistor designs at these lengthscales would likely fail to keep carriers out of the channel in the off-state.

Transport properties and electrical device characteristics with the TiMeS computational platform: application in silicon nanowires