@article{89946455b3094ae9b197b9492df7348c,
title = "High Thermoelectric Performance in SnTe-AgSbTe2 Alloys from Lattice Softening, Giant Phonon-Vacancy Scattering, and Valence Band Convergence",
abstract = "We report on the underlying mechanism that enables the SnTe-AgSbTe2 system to exhibit superior thermoelectric figure of merit (ZT) compared to its parent compound SnTe. We show that AgSbTe2 alloying has a profound impact on the band structure of SnTe by converging the energies of its light and heavy valence bands, leading to significantly enhanced Seebeck coefficients. We have also unraveled a significant connection between alloying and defect stability in this system, wherein the Sn vacancy concentration increases significantly when Ag and Sb are alloyed on the Sn site. The increased Sn vacancy concentration dramatically reduces the lattice thermal conductivity through both lattice softening and phonon-vacancy scattering to ∼0.4 W m-1 K-1 at 800 K. Consequently, a ZT value of 1.2 at 800 K for AgSn5SbTe7 can be achieved by doping I on Te sites. This represents a 300% improvement over pristine SnTe, outperforming many reported SnTe-based thermoelectric materials.",
author = "Gangjian Tan and Shiqiang Hao and Hanus, {Riley C.} and Xiaomi Zhang and Shashwat Anand and Bailey, {Trevor P.} and Rettie, {Alexander J.E.} and Xianli Su and Ctirad Uher and Dravid, {Vinayak P.} and Snyder, {G. Jeffrey} and Chris Wolverton and Kanatzidis, {Mercouri G.}",
note = "Funding Information: This work was supported by the Department of Energy, Office of Science, Basic Energy Sciences under grant DE-SC0014520. Access of QUEST, the supercomputer resources facilities at Northwestern University is also acknowledged. This work made use of the EPIC facility of the NUANCE Center at Northwestern University, which has received support from the Soft and Hybrid Nanotechnology Experimental (SHyNE) Resource (NSF NNCI-1542205), the MRSEC program (NSF DMR-1121262) at the Materials Research Center, the International Institute for Nanotechnology (IIN) the Keck Foundation, and the State of Illinois, through the IIN. The work at Argonne National Laboratory is supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division under Contract No. DE-AC02-06CH11357. Funding Information: This work was supported by the Department of Energy, Office of Science, Basic Energy Sciences under grant DE-SC0014520. Access of QUEST, the supercomputer resources facilities at Northwestern University, is also acknowledged. This work made use of the EPIC facility of the NUANCE Center at Northwestern University, which has received support from the Soft and Hybrid Nanotechnology Experimental (SHyNE) Resource (NSF NNCI-1542205), the MRSEC program (NSF DMR-1121262) at the Materials Research Center, the International Institute for Nanotechnology (IIN), the Keck Foundation, and the State of Illinois, through the IIN. The work at Argonne National Laboratory is supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division under Contract No. DE-AC02-06CH11357.",
year = "2018",
month = mar,
day = "9",
doi = "10.1021/acsenergylett.8b00137",
language = "English",
volume = "3",
pages = "705--712",
journal = "ACS Energy Letters",
issn = "2380-8195",
publisher = "American Chemical Society",
number = "3",
}