Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session S19: Computational Materials Design and Discovery -- Data-Driven Electronic Structure
11:15 AM–2:03 PM,
Thursday, March 7, 2019
BCEC
Room: 156C
Sponsoring
Units:
DMP DCOMP
Chair: Alexander Urban
Abstract: S19.00003 : Designing Materials with High Refractive Index and Wide Band Gap: A First-Principles High-Throughput Study*
12:03 PM–12:15 PM
Presenter:
Francesco Naccarato
(Faculty of Science, Technology and Communication, University of Luxembourg)
Authors:
Francesco Naccarato
(Faculty of Science, Technology and Communication, University of Luxembourg)
Francesco Ricci
(Institute of Condensed Matter and Nanoscience, Université Catholique de Louvain)
Jin Suntivich
(Department of Materials Science and Engineering, Cornell University)
Geoffroy Hautier
(Institute of Condensed Matter and Nanoscience, Université Catholique de Louvain)
Ludger Wirtz
(Faculty of Science, Technology and Communication, University of Luxembourg)
Gian-Marco Rignanese
(Institute of Condensed Matter and Nanoscience, Université Catholique de Louvain)
Here, we conduct a first-principles high-throughput study on more than 4000 semiconductors (with a special focus on oxides). Our data confirm the general inverse trend between refractive index and band gap but interesting outliers are also identified. It turns out that the negative effect of a large band gap on the refractive index can be counterbalanced by the presence of weakly dispersive states for transitions between the top of the valence band and the bottom of the conduction band. Focusing on oxides, we use our data to
investigate how the chemistry influences this inverse relationship and rationalize why certain classes of materials would perform better. Our findings can be used to search for new compounds in many optical applications both in the linear and non-linear regime (waveguides, optical modulators, laser, frequency converter, etc.).
*EJD-FunMat project
Follow Us |
Engage
Become an APS Member |
My APS
Renew Membership |
Information for |
About APSThe American Physical Society (APS) is a non-profit membership organization working to advance the knowledge of physics. |
© 2024 American Physical Society
| All rights reserved | Terms of Use
| Contact Us
Headquarters
1 Physics Ellipse, College Park, MD 20740-3844
(301) 209-3200
Editorial Office
100 Motor Pkwy, Suite 110, Hauppauge, NY 11788
(631) 591-4000
Office of Public Affairs
529 14th St NW, Suite 1050, Washington, D.C. 20045-2001
(202) 662-8700