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Title: σ–π-Band Inversion in a Novel Two-Dimensional Material

In this paper, we present a theoretical study of a new type of two-dimensional material exhibiting a pentagonal arrangement of C and Si atoms. Pentagonal SiC 2 is investigated with density functional theory-based calculations to show that the buckled nanostructure is dynamically stable, and exhibits an indirect energy band gap and an enhanced electronic dispersion with respect to the all-carbon counterpart. Computed Born effective charges exhibit a significant anisotropy for C and Si atoms that deviates substantially from their static effective charges. We establish an accurate tunability of the vertical location of the p-p-σ and p-p-π bands and show that under compressive biaxial strain the density of states decreases, and conversely for tensile biaxial strain. Finally, this coupling between the tunability of strain-mediated density of states and semiconducting properties in a monolayered structure may allow for the development of applications in semiconducting stretchable electronics.
Authors:
 [1] ;  [1]
  1. Argonne National Lab. (ANL), Argonne, IL (United States); Univ. of Chicago, IL (United States). James Franck Inst.
Publication Date:
Grant/Contract Number:
AC02-06CH11357
Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 119; Journal Issue: 33; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Contributing Orgs:
Univ. of Chicago, IL (United States)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1356632

Lopez-Bezanilla, Alejandro, and Littlewood, Peter B. σ–π-Band Inversion in a Novel Two-Dimensional Material. United States: N. p., Web. doi:10.1021/acs.jpcc.5b04726.
Lopez-Bezanilla, Alejandro, & Littlewood, Peter B. σ–π-Band Inversion in a Novel Two-Dimensional Material. United States. doi:10.1021/acs.jpcc.5b04726.
Lopez-Bezanilla, Alejandro, and Littlewood, Peter B. 2015. "σ–π-Band Inversion in a Novel Two-Dimensional Material". United States. doi:10.1021/acs.jpcc.5b04726. https://www.osti.gov/servlets/purl/1356632.
@article{osti_1356632,
title = {σ–π-Band Inversion in a Novel Two-Dimensional Material},
author = {Lopez-Bezanilla, Alejandro and Littlewood, Peter B.},
abstractNote = {In this paper, we present a theoretical study of a new type of two-dimensional material exhibiting a pentagonal arrangement of C and Si atoms. Pentagonal SiC2 is investigated with density functional theory-based calculations to show that the buckled nanostructure is dynamically stable, and exhibits an indirect energy band gap and an enhanced electronic dispersion with respect to the all-carbon counterpart. Computed Born effective charges exhibit a significant anisotropy for C and Si atoms that deviates substantially from their static effective charges. We establish an accurate tunability of the vertical location of the p-p-σ and p-p-π bands and show that under compressive biaxial strain the density of states decreases, and conversely for tensile biaxial strain. Finally, this coupling between the tunability of strain-mediated density of states and semiconducting properties in a monolayered structure may allow for the development of applications in semiconducting stretchable electronics.},
doi = {10.1021/acs.jpcc.5b04726},
journal = {Journal of Physical Chemistry. C},
number = 33,
volume = 119,
place = {United States},
year = {2015},
month = {7}
}