Exceptional Thermoelectric Properties of Layered GeAs2

Fancy Qian Wang, Yaguang Guo, Qian Wang, Yoshiyuki Kawazoe, Puru Jena

Research output: Contribution to journalArticlepeer-review

71 Citations (Scopus)


Using semiclassical Boltzmann transport theory and density functional formalism, we have systematically studied the thermoelectric performance of layered GeAs2. The figure of merit, ZT value, of this layered structure is found to be 2.78 along the out-of-plane direction, with optimal carrier concentration at 800 K. Analysis of the charge density difference and phonon transport properties allows us to attribute such exceptional thermoelectric properties to strong interlayer interaction between the adjacent layers where quasicovalent bonding is responsible for the enhanced electrical conductivity, while the layered structure accounts for the suppressed lattice thermal conductivity. This study highlights the potential of layered crystals for highly efficient thermoelectric materials.

Original languageEnglish
Pages (from-to)9300-9307
Number of pages8
JournalChemistry of Materials
Issue number21
Publication statusPublished - 2017 Nov 14


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