2022/02/12 by Anderson S. Chaves, Chaves, Anderson S., Daniel T. Larson +5
Engineering · Materials Science · Physics and Astronomy · #2D Materials and Applications #Advanced Thermoelectric Materials and Devices #Chalcogenide Semiconductor Thin Films #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.2202.05986
13 pages, 7 figures
arxiv created 2022/02/12 · openalex publication_date 2022/02/12 · arxiv updated 2022/02/15 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The record-breaking thermoelectric performance of tin selenide (SnSe) has motivated the investigation of analogue 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 4x1019 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.