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Title: Computational identification of promising thermoelectric materials among known quasi-2D binary compounds

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 Sb2Te3, Bi2Te3, SnSe, SnS, InSe, and In2Se3. As a result, we propose candidate quasi-2D binary materials, a number of which have not been previously considered for thermoelectric applications.
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Publication Date:
OSTI Identifier:
Report Number(s):
Journal ID: ISSN 2050-7488
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Materials Chemistry. A; Journal Volume: 4; Journal Issue: 28
Royal Society of Chemistry
Research Org:
NREL (National Renewable Energy Laboratory (NREL), Golden, CO (United States))
Sponsoring Org:
USDOE Office of Energy Efficiency and Renewable Energy (EERE); NREL Laboratory Directed Research and Development (LDRD); National Science Foundation (NSF)
Country of Publication:
United States
97 MATHEMATICS AND COMPUTING computational assessment; binary compounds; thermoelectric performance