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Title: Optimizing surface defects for atomic-scale electronics: Si dangling bonds

Abstract

Surface defects created and probed with scanning tunneling microscopes are a promising platform for atomic-scale electronics and quantum information technology applications. Using first-principles calculations we demonstrate how to engineer dangling bond (DB) defects on hydrogenated Si(100) surfaces, which give rise to isolated impurity states that can be used in atomic-scale devices. In particular, we show that sample thickness and biaxial strain can serve as control parameters to design the electronic properties of DB defects. While in thick Si samples the neutral DB state is resonant with bulk valence bands, ultrathin samples (1-2 nm) lead to an isolated impurity state in the gap; similar behavior is seen for DB pairs and DB wires. Strain further isolates the DB from the valence band, with the response to strain heavily dependent on sample thickness. These findings suggest new methods for tuning the properties of defects on surfaces for electronic and quantum information applications. Finally, we present a consistent and unifying interpretation of many results presented in the literature for DB defects on hydrogenated silicon surfaces, rationalizing apparent discrepancies between different experiments and simulations.

Authors:
;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1489279
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 1; Journal Issue: 2; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

Citation Formats

Scherpelz, Peter, and Galli, Giulia. Optimizing surface defects for atomic-scale electronics: Si dangling bonds. United States: N. p., 2017. Web. doi:10.1103/PhysRevMaterials.1.021602.
Scherpelz, Peter, & Galli, Giulia. Optimizing surface defects for atomic-scale electronics: Si dangling bonds. United States. doi:10.1103/PhysRevMaterials.1.021602.
Scherpelz, Peter, and Galli, Giulia. Sat . "Optimizing surface defects for atomic-scale electronics: Si dangling bonds". United States. doi:10.1103/PhysRevMaterials.1.021602.
@article{osti_1489279,
title = {Optimizing surface defects for atomic-scale electronics: Si dangling bonds},
author = {Scherpelz, Peter and Galli, Giulia},
abstractNote = {Surface defects created and probed with scanning tunneling microscopes are a promising platform for atomic-scale electronics and quantum information technology applications. Using first-principles calculations we demonstrate how to engineer dangling bond (DB) defects on hydrogenated Si(100) surfaces, which give rise to isolated impurity states that can be used in atomic-scale devices. In particular, we show that sample thickness and biaxial strain can serve as control parameters to design the electronic properties of DB defects. While in thick Si samples the neutral DB state is resonant with bulk valence bands, ultrathin samples (1-2 nm) lead to an isolated impurity state in the gap; similar behavior is seen for DB pairs and DB wires. Strain further isolates the DB from the valence band, with the response to strain heavily dependent on sample thickness. These findings suggest new methods for tuning the properties of defects on surfaces for electronic and quantum information applications. Finally, we present a consistent and unifying interpretation of many results presented in the literature for DB defects on hydrogenated silicon surfaces, rationalizing apparent discrepancies between different experiments and simulations.},
doi = {10.1103/PhysRevMaterials.1.021602},
journal = {Physical Review Materials},
issn = {2475-9953},
number = 2,
volume = 1,
place = {United States},
year = {2017},
month = {7}
}

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