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High Thermoelectric Performance of a Novel γ-PbSnX2 (X = S, Se, Te) Monolayer: Predicted Using First Principles
- Source :
- Nanomaterials, Vol 13, Iss 9, p 1519 (2023)
- Publication Year :
- 2023
- Publisher :
- MDPI AG, 2023.
-
Abstract
- Two-dimensional (2D) group IV metal chalcogenides are potential candidates for thermoelectric (TE) applications due to their unique structural properties. In this paper, we predicted a 2D monolayer group IV metal chalcogenide semiconductor γ-PbSn2 (X = S, Se, Te), and first-principles calculations and Boltzmann transport theory were used to study the thermoelectric performance. We found that γ-PbSnX2 had an ultra-high carrier mobility of up to 4.04 × 103 cm2 V−1 s−1, which produced metal-like electrical conductivity. Moreover, γ-PbSn2 not only has a very high Seebeck coefficient, which leads to a high power factor, but also shows an intrinsically low lattice thermal conductivity of 6–8 W/mK at room temperature. The lower lattice thermal conductivity and high power factors resulted in excellent thermoelectric performance. The ZT values of γ-PbSnS2 and γ-PbSnSe2 were as high as 2.65 and 2.96 at 900 K, respectively. The result suggests that the γ-PbSnX2 monolayer is a better candidates for excellent thermoelectric performance.
Details
- Language :
- English
- ISSN :
- 20794991
- Volume :
- 13
- Issue :
- 9
- Database :
- Directory of Open Access Journals
- Journal :
- Nanomaterials
- Publication Type :
- Academic Journal
- Accession number :
- edsdoj.156d16a49148a3aaf3c5f5fc5931f0
- Document Type :
- article
- Full Text :
- https://doi.org/10.3390/nano13091519