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Title: Variability of structural and electronic properties of bulk and monolayer Si 2Te 3

Abstract

Silicon telluride has diverse properties for potential applications in Si-based devices ranging from fully integrated thermoelectrics to optoelectronics to chemical sensors. This material has a unique layered structure: it has a hexagonal closed-packed Te sublattice, with Si dimers occupying octahedral intercalation sites. Here, we report a theoretical study of this material in both bulk and monolayer form, unveiling an array of diverse properties arising from reorientations of the silicon dimers between planes of Te atoms. The band gap varies up to 30% depending on dimer orientations. The variation of dimer orientations gives rise to thermal contraction, arising from more dimers aligning out of the plane as the material is heated. Here, strain also affects the dimer orientations and provides a degree of control of the materials properties, making Si 2Te 3 a promising candidate for nanoscale mechanical, optical, and memristive devices.

Authors:
 [1];  [2];  [2];  [3]
  1. Vanderbilt Univ., Nashville, TN (United States). Dept. of Physics and Astronomy; Univ. of Memphis, Memphis, TN (United States). Dept. of Physics and Materials Science
  2. Vanderbilt Univ., Nashville, TN (United States). Dept. of Physics and Astronomy
  3. Vanderbilt Univ., Nashville, TN (United States). Dept. of Physics and Astronomy; Vanderbilt Univ., Nashville, TN (United States). Dept. of Electrical Engineering and Computer Science
Publication Date:
Research Org.:
Vanderbilt Univ., Nashville, TN (United States). Dept. of Physics and Astronomy
Sponsoring Org.:
USDOE; National Science Foundation (NSF)
OSTI Identifier:
1468929
Alternate Identifier(s):
OSTI ID: 1324366
Grant/Contract Number:  
FG02-09ER46554; DMR-1508433; DMR-1207241; EPS-1004083; ACI-1053575
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 109; Journal Issue: 11; Journal ID: ISSN 0003-6951
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Shen, X., Puzyrev, Y. S., Combs, C., and Pantelides, S. T. Variability of structural and electronic properties of bulk and monolayer Si2Te3. United States: N. p., 2016. Web. doi:10.1063/1.4962826.
Shen, X., Puzyrev, Y. S., Combs, C., & Pantelides, S. T. Variability of structural and electronic properties of bulk and monolayer Si2Te3. United States. doi:10.1063/1.4962826.
Shen, X., Puzyrev, Y. S., Combs, C., and Pantelides, S. T. Tue . "Variability of structural and electronic properties of bulk and monolayer Si2Te3". United States. doi:10.1063/1.4962826. https://www.osti.gov/servlets/purl/1468929.
@article{osti_1468929,
title = {Variability of structural and electronic properties of bulk and monolayer Si2Te3},
author = {Shen, X. and Puzyrev, Y. S. and Combs, C. and Pantelides, S. T.},
abstractNote = {Silicon telluride has diverse properties for potential applications in Si-based devices ranging from fully integrated thermoelectrics to optoelectronics to chemical sensors. This material has a unique layered structure: it has a hexagonal closed-packed Te sublattice, with Si dimers occupying octahedral intercalation sites. Here, we report a theoretical study of this material in both bulk and monolayer form, unveiling an array of diverse properties arising from reorientations of the silicon dimers between planes of Te atoms. The band gap varies up to 30% depending on dimer orientations. The variation of dimer orientations gives rise to thermal contraction, arising from more dimers aligning out of the plane as the material is heated. Here, strain also affects the dimer orientations and provides a degree of control of the materials properties, making Si2Te3 a promising candidate for nanoscale mechanical, optical, and memristive devices.},
doi = {10.1063/1.4962826},
journal = {Applied Physics Letters},
number = 11,
volume = 109,
place = {United States},
year = {Tue Sep 13 00:00:00 EDT 2016},
month = {Tue Sep 13 00:00:00 EDT 2016}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 4 works
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