Title
Computed electronic and optical properties of <tex>$SnO_{2}$</tex> under compressive stress Computed electronic and optical properties of <tex>$SnO_{2}$</tex> under compressive stress
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Amsterdam ,
Subject
Physics
Source (journal)
Optical materials. - Amsterdam
Volume/pages
38(2014) , p. 161-166
ISSN
0925-3467
ISI
000346228800028
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
E-info
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http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000346228800028&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848
https://repository.uantwerpen.be/docman/iruaauth/a39dd6/b9f122747.pdf
Handle