Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session F16: Computational Materials Design and Discovery -- Semiconductors
11:15 AM–1:51 PM,
Tuesday, March 5, 2019
BCEC
Room: 155
Sponsoring
Units:
DMP DCOMP
Chair: Eric Isaacs, Northwestern University
Abstract: F16.00002 : Ternary semiconductors with tunable band gaps from machine-learning and crystal structure prediction
11:27 AM–11:39 AM
Presenter:
Maximilian Amsler
(Cornell University)
Authors:
Maximilian Amsler
(Cornell University)
Christopher Wolverton
(Northwestern University)
Logan Ward
(Northwestern University)
Vinay I Hegde
(Northwestern University)
Here, we present a computational investigation of a series of ternary X4Y2Z compounds with X={Mg, Ca, Sr, Ba}, Y={P, As, Sb, Bi}, and Z={S, Se, Te}, which we identify by a combined search using a machine learning model and the minima hopping crystal structure prediction method. Accroding to our ab initio results, these compounds are thermodynamically stable and semiconducting with band gaps in the range of 0.3 to 1.8 eV, well suited for various energy applications. We show that several candidate compounds exhibit good photo absorption in the visible range, and excellent thermoelectric performance due to high power factors and extremely low lattice thermal conductivities.
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. |
© 2025 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