Computational identification of promising thermoelectric materials among known quasi-2D binary compounds. Issue 28 (4th July 2016)

• Record Type: Journal Article
• Authors: Gorai, Prashun; Toberer, Eric S.; Stevanović, Vladan
• Is Part Of: Journal of materials chemistry. Volume 4:Issue 28(2016)
• Page Start: 11110
• Page End: 11116
• Publication Date: 2016-07-04
• Subjects: Materials -- Research -- Periodicals; Chemistry, Analytic -- Periodicals; Environmental sciences -- Research -- Periodicals; 543.0284
• DOI: 10.1039/c6ta04121c
• Languages: English
• ISSNs: 2050-7488

Abstract

Abstract : Quasi low-dimensional structures are abundant among known thermoelectric materials, primarily because of their low lattice thermal conductivities. In this work, 427 known binary quasi-2D structures in 272 different chemistries are assessed for their thermoelectric performance and candidate thermoelectrics are proposed. Abstract : Quasi low-dimensional structures are abundant among known thermoelectric materials, primarily because of their low lattice thermal conductivities. In this work, we have computationally assessed the potential of 427 known binary quasi-2D structures in 272 different chemistries for thermoelectric performance. To assess the thermoelectric performance, we employ an improved version of our previously developed descriptor for thermoelectric performance [Yan et al., Energy Environ. Sci., 2015, 8, 983]. The improvement is in the explicit treatment of van der Waals interactions in quasi-2D materials, which leads to significantly better predictions of their crystal structures and lattice thermal conductivities. The improved methodology correctly identifies known binary quasi-2D thermoelectric materials such as Sb2 Te3, Bi2 Te3, SnSe, SnS, InSe, and In2 Se3 . As a result, we propose candidate quasi-2D binary materials, a number of which have not been previously considered for thermoelectric applications.