title: Modeling transport in ultrathin Si nanowires: charged versus neutral impurities.
abstract: At room temperature dopants in semiconducting nanowires are ionized. We show that the long-range electrostatic potential due to charged dopants has a dramatic impact on the transport properties in ultrathin wires and can virtually block minority carriers. Our quantitative estimates of this effect are obtained by computing the electronic transmission through wires with either charged or neutral P and B dopants. The dopant potential is obtained from density functional theory (DFT) calculations. Contrary to the neutral case, the transmission through charged dopants cannot be converged within a supercell-based DFT scheme, because the system size implied by the long-ranged electrostatic potential becomes computationally unmanagable. We overcome this problem by modifying the DFT potential with finite element calculations. We find that the minority scattering is increased by a factor of 1,000, while majority transmission is within 50% of the neutral dopant results.
authors.affiliation: Departament d'Enginyeria Electrònica, Universitat Autònoma de Barcelona, 08193 Bellaterra, Spain.
authors.forename: Riccardo
authors.initials: R
authors.lastname: Rurali
authors.forename: Troels
authors.initials: T
authors.lastname: Markussen
authors.forename: Jordi
authors.initials: J
authors.lastname: Suñé
authors.forename: Mads
authors.initials: M
authors.lastname: Brandbyge
authors.forename: Antti-Pekka
authors.initials: AP
authors.lastname: Jauho