Jump to main content
Jump to site search


High thermoelectric performances of monolayer SnSe allotropes

Abstract

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.

Back to tab navigation

Supplementary files

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
  •   Request permissions

    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

Search articles by author

Spotlight

Advertisements