Enhanced Thermoelectric Performance through Tuning Bonding Energy in Cu2Se1-xSx Liquid-like Materials

Kunpeng Zhao, Anders Bank Blichfeld, Hongyi Chen, Qingfeng Song, Tiansong Zhang, Chenxi Zhu, Dudi Ren, Riley Hanus, Pengfei Qiu*, Bo B. Iversen, Fangfang Xu, G. Jeffrey Snyder, Xun Shi, Lidong Chen

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

137 Scopus citations


Thermoelectric materials require an optimal carrier concentration to maximize electrical transport and thus thermoelectric performance. Element doping and composition off-stoichiometry are the two general and effective approaches for optimizing carrier concentrations, which have been successfully applied in almost all semiconductors. In this study, we propose a new strategy called bonding energy variation to tune the carrier concentrations in Cu2Se-based liquid-like thermoelectric compounds. By utilizing the different bond features in Cu2Se and Cu2S, alloying S at the Se sites successfully increases the bonding energy to fix Cu atoms in the crystal lattice to suppress the formation of Cu vacancies, leading to greatly reduced carrier concentrations toward the optimal value. Via a combination of the lowered electrical and lattice thermal conductivities and the relatively good carrier mobility caused by the weak alloy scattering potential, ultrahigh zT values are achieved in slightly S-doped Cu2Se with a maximal value of 2.0 at 1000 K, 30% higher than that in nominally stoichiometric Cu2Se.

Original languageEnglish (US)
Pages (from-to)6367-6377
Number of pages11
JournalChemistry of Materials
Issue number15
StatePublished - Aug 8 2017

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry


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