Koleini, M.M.KoleiniCiacchi, L.C.L.C.CiacchiFernandez-Serra, M.V.M.V.Fernandez-Serra2022-03-042022-03-042011https://publica.fraunhofer.de/handle/publica/22481310.1021/nn103363y2-s2.0-79955370686Silicon nanowires are widely used as active functional elements in advanced electronic devices, most notably in biological sensors While surface oxidation of the wires occurs upon exposure to a wet environment, theoretical studies are often limited to ideally crystalline, H-terminated wire models. We present an accurate computational study of the electronic and transport properties of natively oxidized, ultrathin silicon nanowires including dopant elements. Comparisons with perfectly ordered and distorted H-terminated structures reveal an unexpected interplay of effects that oxidation-Induced structural distortions and electronegative Si/SiOx Interfaces have on the conductance of B- or P-doped nanowires.en620540journal article