Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session S47: Thermoelectrics -- Defects and Nanostructures
11:15 AM–2:15 PM,
Thursday, March 7, 2019
BCEC
Room: 213
Sponsoring
Unit:
DMP
Chair: Bolin Liao, University of California, Santa Barbara
Abstract: S47.00005 : Dopability on Complex Diamond-Like Semiconductors: new candidates for thermoelectric applications.*
12:03 PM–12:15 PM
Presenter:
Lidia Gomes
(University of Illinois at Urbana-Champaign)
Authors:
Lidia Gomes
(University of Illinois at Urbana-Champaign)
Jiaxing Qu
(University of Illinois at Urbana-Champaign)
Brenden Ortiz
(Colorado School of Mines)
Eric Toberer
(Colorado School of Mines)
Elif Ertekin
(University of Illinois at Urbana-Champaign)
In this work, we show our recent efforts to investigate the defect physics of these complex materials using first-principles calculations. We focus on a subset within the DLS, formed by ternary and quaternary tellurides. We show that there is a large diversity in the stability phase diagrams in this group and how this impact defect formation energies and the range of achievable carrier concentrations. Most of the ternaries show dopability windows ranging from highly p-type to intrinsic or slightly n-type. In addition, a control of carrier concentrations can be achieved by growth under different thermodynamic environments. We also highlight the importance of the computational approach to an accurate prediction of these quantities, that can be used to guide experimental works.
*We acknowledge the support of the National Center for Supercomputing Applications and the NSF via grants 1729594 and 1729149.
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