| Full text | |
| 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 |