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Out-of-plane thermoelectric performance for p-doped GeSe

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Author(s):
Chaves, Anderson S. ; Larson, Daniel T. ; Kaxiras, Efthimios ; Antonelli, Alex
Total Authors: 4
Document type: Journal article
Source: PHYSICAL REVIEW B; v. 105, n. 20, p. 10-pg., 2022-05-06.
Abstract

The record-breaking thermoelectric performance of tin selenide (SnSe) has motivated the investigation of analog compounds with the same structure. A promising candidate that emerged recently is germanium selenide (GeSe). Here, using extensive first-principles calculations of the hole-phonon and hole-impurity scattering, we investigate the thermoelectric transport properties of the orthorhombic phase of p-doped GeSe. We predict outstanding thermoelectric performance for GeSe over a broad range of temperatures due to its high Seebeck coefficients, extremely low Lorenz numbers, ultralow total thermal conductivity, and relatively large band gap. In particular, the out-of-plane direction in GeSe presents equivalent or even higher performance than SnSe for temperatures above 500 K. By extending the analysis to 900 K, we obtained an ultrahigh value for the thermoelectric figure of merit (zT = 3.2) at the optimal hole density of 4 x 10(19) cm(3). Our work provides strong motivation for continued experimental work focusing on improving the GeSe doping efficiency in order to achieve this optimal hole density. (AU)

FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
Grantee:Munir Salomao Skaf
Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
FAPESP's process: 15/26434-2 - Study of the electronic, structural, and transport properties of materials for thermoelectric applications via ab initio calculations
Grantee:Anderson Silva Chaves
Support Opportunities: Scholarships in Brazil - Post-Doctoral
FAPESP's process: 17/26105-4 - Multi-user equipment approved in grant 2016/23891-6 high performace computational cluster
Grantee:Alex Antonelli
Support Opportunities: Multi-user Equipment Program
FAPESP's process: 10/16970-0 - Computational modeling of condensed matter: a multiscale approach
Grantee:Alex Antonelli
Support Opportunities: Research Projects - Thematic Grants
FAPESP's process: 16/23891-6 - Computer modeling of condensed matter
Grantee:Alex Antonelli
Support Opportunities: Research Projects - Thematic Grants
FAPESP's process: 19/26088-8 - Study of doping effects in As2Se3 and As2S3 from first-principles calculations
Grantee:Anderson Silva Chaves
Support Opportunities: Scholarships in Brazil - Post-Doctoral