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Computed electronic and optical properties of SnO2 under compressive stress

Miglio, A. ; Saniz, R. ; Waroquiers, D. ; Stankovski, M. LU ; Giantomassi, M. ; Hautier, G. ; Rignanese, G. M. and Gonze, X. (2014) In Optical Materials 38. p.161-166
Abstract

We consider the effects of three different types of applied compressive stress on the structural, electronic and optical properties of rutile SnO2. We use standard density functional theory (DFT) to determine the structural parameters. The effective masses and the electronic band gap, as well as their stress derivatives, are computed within both DFT and many-body perturbation theory (MBPT). The stress derivatives for the SnO2 direct band gap are determined to be 62, 38 and 25 meV/GPa within MBPT for applied hydrostatic, biaxial and uniaxial stress, respectively. Compared to DFT, this is a clear improvement with respect to available experimental data. We also estimate the exciton binding energies and their stress... (More)

We consider the effects of three different types of applied compressive stress on the structural, electronic and optical properties of rutile SnO2. We use standard density functional theory (DFT) to determine the structural parameters. The effective masses and the electronic band gap, as well as their stress derivatives, are computed within both DFT and many-body perturbation theory (MBPT). The stress derivatives for the SnO2 direct band gap are determined to be 62, 38 and 25 meV/GPa within MBPT for applied hydrostatic, biaxial and uniaxial stress, respectively. Compared to DFT, this is a clear improvement with respect to available experimental data. We also estimate the exciton binding energies and their stress coefficients and compute the absorption spectrum by solving the Bethe-Salpeter equation.

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author
; ; ; ; ; ; and
publishing date
type
Contribution to journal
publication status
published
keywords
Absorption spectrum, Density functional theory, Tin dioxide, Transparent conducting oxides
in
Optical Materials
volume
38
pages
6 pages
publisher
Elsevier
external identifiers
  • scopus:84915803554
ISSN
0925-3467
DOI
10.1016/j.optmat.2014.10.017
language
English
LU publication?
no
id
d1531757-ca12-4392-809f-7504ed5b1bcf
date added to LUP
2019-03-06 14:41:55
date last changed
2022-03-10 01:03:50
@article{d1531757-ca12-4392-809f-7504ed5b1bcf,
  abstract     = {{<p>We consider the effects of three different types of applied compressive stress on the structural, electronic and optical properties of rutile SnO<sub>2</sub>. We use standard density functional theory (DFT) to determine the structural parameters. The effective masses and the electronic band gap, as well as their stress derivatives, are computed within both DFT and many-body perturbation theory (MBPT). The stress derivatives for the SnO<sub>2</sub> direct band gap are determined to be 62, 38 and 25 meV/GPa within MBPT for applied hydrostatic, biaxial and uniaxial stress, respectively. Compared to DFT, this is a clear improvement with respect to available experimental data. We also estimate the exciton binding energies and their stress coefficients and compute the absorption spectrum by solving the Bethe-Salpeter equation.</p>}},
  author       = {{Miglio, A. and Saniz, R. and Waroquiers, D. and Stankovski, M. and Giantomassi, M. and Hautier, G. and Rignanese, G. M. and Gonze, X.}},
  issn         = {{0925-3467}},
  keywords     = {{Absorption spectrum; Density functional theory; Tin dioxide; Transparent conducting oxides}},
  language     = {{eng}},
  month        = {{01}},
  pages        = {{161--166}},
  publisher    = {{Elsevier}},
  series       = {{Optical Materials}},
  title        = {{Computed electronic and optical properties of SnO<sub>2</sub> under compressive stress}},
  url          = {{http://dx.doi.org/10.1016/j.optmat.2014.10.017}},
  doi          = {{10.1016/j.optmat.2014.10.017}},
  volume       = {{38}},
  year         = {{2014}},
}