Publication
Title
Computed electronic and optical properties of under compressive stress
Author
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 (OFT) 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. (C) 2014 Elsevier B.V. All rights reserved.
Language
English
Source (journal)
Optical materials. - Amsterdam
Publication
Amsterdam : 2014
ISSN
0925-3467
Volume/pages
38(2014), p. 161-166
ISI
000346228800028
Full text (Publishers DOI)
Full text (publishers version - intranet only)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 06.02.2015
Last edited 05.05.2017
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