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dc.contributor.authorYe, Zhengyang
dc.contributor.authorPeng, Wanyue
dc.contributor.authorWang, Fei
dc.contributor.authorBalodhi, Ashiwini
dc.contributor.authorBasnet, Rabindra
dc.contributor.authorHu, Jin
dc.contributor.authorZevalkink, Alex
dc.contributor.authorWang, Jian
dc.identifier.citationYe, Z., Peng, W., Wang, F., Balodhi, A., Basnet, R., Hu, J., . . . Wang, J. (2021). Quasi-layered crystal structure coupled with point defects leading to ultralow lattice thermal conductivity in n-type Cu2.83Bi10Se16. ACS Applied Energy Materials, doi:10.1021/acsaem.1c02154en_US
dc.descriptionClick on the DOI link to access the article (may not be free).en_US
dc.description.abstract$CU_{2.83}Bi_{10}Se_{16}$ a new n-type thermoelectric material, was synthesized via a high-temperature solid-state routine. The quasi-layered structure features of $CU_{2.83}Bi_{10}Se_{16}$ were established by a comprehensive study including variable-temperature single-crystal X-ray diffraction, synchrotron powder X-ray diffraction, DFT calculations, and resonant ultrasound spectroscopy. The structural relationship between $CU_{2.83}Bi_{10}Se_{16}$ and two previously reported compounds, $Cu_{1.6}Bi_{4.8}Se_8$ and $Cu_{1.78}Bi_{4.73}Se_8$, is addressed. The quasi-layered structure of $CU_{2.83}Bi_{10}Se_{16}$ coupled with point defects accounts for its ultralow lattice thermal conductivity. First-principles simulations predict that the electrical properties of $CU_{2.83}Bi_{10}Se_{16}$ are sensitive to Cu content, which is confirmed by the thermoelectric property measurements of $CU_{2.83-x}Bi_{10}Se_{16}$ (x = 0, 0.1, and 0.2) samples. Through tuning the Cu content, $Cu_{2.73}Bi_{10}Se_{16}$ shows the best performance due to the highest Seebeck coefficient combined with a moderate electrical conductivity, achieving zT = 0.42 at 775 K. This work proves that crystal structure engineering can achieve extremely low lattice thermal conductivity in crystalline solids.en_US
dc.publisherAmerican Chemical Societyen_US
dc.relation.ispartofseriesACS Applied Energy Materials;
dc.subjectThermal conductivityen_US
dc.subjectCrystal structureen_US
dc.subjectChemical structureen_US
dc.titleQuasi-layered crystal structure coupled with point defects leading to ultralow lattice thermal conductivity in n-type $CU_{2.83}Bi_{10}Se_{16}$en_US
dc.rights.holderCopyright © 2021 American Chemical Societyen_US

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