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Issue 41, 2017
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High thermoelectric performances of monolayer SnSe allotropes

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α-SnSe is one of the most promising thermoelectric materials with low thermal conductivity and a high power factor. Since the thermoelectric properties of a material have a strong dependence on its crystal structure, we study the energetic and thermoelectric properties of four new monolayer phases of SnSe (β, γ, δ and ε) together with α-SnSe using the ab initio density functional theory method. The calculated electronic structures show that all five phases are semiconductors with different band gaps. The α, β, γ, and δ phases have an indirect band gap with the hybridization of sp2 orbitals, whereas the ε phase has a direct band with the hybridization of sp3 orbitals. The thermoelectric transport properties and coefficients are obtained from the electronic structure using semi-classical Boltzmann theory, and the results indicate that the four new phases of SnSe (β, γ, δ and ε) all have better thermoelectric properties compared with the reported α phase. The predicted ZT value for the β-SnSe phase is 2.06 at 300 K, suggesting that it has great potential for novel thermoelectric applications.

Graphical abstract: High thermoelectric performances of monolayer SnSe allotropes

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Supplementary files

Article information

02 Jul 2017
21 Sep 2017
First published
22 Sep 2017

Nanoscale, 2017,9, 16093-16100
Article type

High thermoelectric performances of monolayer SnSe allotropes

Z. Hu, K. Li, Y. Lu, Y. Huang and X. Shao, Nanoscale, 2017, 9, 16093
DOI: 10.1039/C7NR04766E

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