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High thermoelectric performances of monolayer SnSe allotropes


α-SnSe is one of the most promising thermoelectric materials with low thermal conductivity and high power factor. Since thermoelectric properties of a material have 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 the five phases are semiconductor with different band gap. The α, β, γ and δ phases have indirect band gap with the hybridization of sp2 orbitals, whereas the ε phase has 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 β-SnSe phase is 2.06 at 300 K, suggesting that it has great potential for novel thermoelectric applications.

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Publication details

The article was received on 02 Jul 2017, accepted on 21 Sep 2017 and first published on 22 Sep 2017

Article type: Paper
DOI: 10.1039/C7NR04766E
Citation: Nanoscale, 2017, Accepted Manuscript
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    High thermoelectric performances of monolayer SnSe allotropes

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

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