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Exact location of dopants below the Si(001): H surface from scanning tunneling microscopy and density functional theory

Brazdova, V; Bowler, DR; Sinthiptharakoon, K; Studer, P; Rahnejat, A; Curson, NJ; Schofield, SR; (2017) Exact location of dopants below the Si(001): H surface from scanning tunneling microscopy and density functional theory. Physical Review B , 95 (7) , Article 075408. 10.1103/PhysRevB.95.075408. Green open access

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Abstract

Control of dopants in silicon remains crucial to tailoring the properties of electronic materials for integrated circuits. Silicon is also finding new applications in coherent quantum devices, as a magnetically quiet environment for impurity orbitals. The ionization energies and shapes of the dopant orbitals depend on the surfaces and interfaces with which they interact. The location of the dopant and local environment effects will therefore determine the functionality of both future quantum information processors and next-generation semiconductor devices. Here we match observed dopant wave functions from scanning tunneling microscopy (STM) to images simulated from first-principles density functional theory (DFT) calculations and precisely determine the substitutional sites of neutral As dopants between 5 and 15 Å below the Si(001):H surface. We gain a full understanding of the interaction of the donor state with the surface and the transition between the bulk dopant and the dopants in the surface layer.

Type: Article
Title: Exact location of dopants below the Si(001): H surface from scanning tunneling microscopy and density functional theory
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevB.95.075408
Publisher version: http://dx.doi.org/10.1103/PhysRevB.95.075408
Additional information: © 2017 American Physical Society
Keywords: Science & Technology, Physical Sciences, Physics, Condensed Matter, Physics, AUGMENTED-WAVE METHOD, QUANTUM COMPUTER, SILICON, SPIN, FABRICATION, READOUT, STATES, ATOMS
UCL classification: UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology
URI: http://discovery.ucl.ac.uk/id/eprint/1518511
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