Modeling transport in ultrathin Si nanowires: Charged versus neutral impurities

Riccardo Rurali, Troels Markussen, Jordi Suñé, Mads Brandbyge, Antti Pekka Jauho

Research output: Contribution to journalArticleResearchpeer-review

33 Citations (Scopus)

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 1000, while majority transmission is within 50% of the neutral dopant results. © 2008 American Chemical Society.
Original languageEnglish
Pages (from-to)2825-2828
JournalNano Letters
Volume8
DOIs
Publication statusPublished - 1 Sep 2008

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