Ge, Bangzhi Lee, Hyungseok Im, Jino Choi, Youngsu Kim, Shin-Yeong Lee, Ji Yeong Cho, Sung-Pyo Sung, Yung-Eun Choi, Kwang-Yong Zhou, Chongjian Shi, Zhongqi Chung, In 2024-01-19T09:00:13Z 2024-01-19T09:00:13Z 2023-08-24 2023-09 1754-5692 https://pubs.kist.re.kr/handle/201004/113336 We stabilize multiscale defect structures involving interstitial Cu, displaced Pb and Se atoms from the regular lattice points, dislocations prompted by scarce anion vacancies, and nanoscale mosaics driven thermodynamically by the new composition CuxPb(Se0.8Te0.2)(0.95) (x = 0-0.0057). Directly observing their atomic-resolution structures, employing a spherical aberration-corrected scanning transmission electron microscope and atom probe tomography, uncovers formation mechanisms, helping understand how they affect bulk transport properties. They independently manipulate the physical quantities determining the thermoelectric figure of merit, ZT. Carrier concentration dynamically boosts electrical conductivity with rising temperature while negligibly damaging carrier mobility. The significantly increased effective mass of electrons in the conduction band above the theoretical prediction gives a high magnitude of Seebeck coefficients. Consequently, the best composition achieves a remarkably high average power factor of & SIM;24 & mu;W cm(-1) K-2 from 300 to 823 K, with a substantially depressed lattice thermal conductivity of & SIM;0.2 W m(-1) K-1 at 723 K. With a ZT of & SIM;0.55 at 300 K, an average ZT is & SIM;1.30 from 400 to 823 K, the highest for all n-type polycrystalline thermoelectric systems including PbTe-based materials. The achievement in this work greatly escalates the predictability in designing defect structures for high thermoelectric performance, and demonstrates that PbSe can eventually outperform PbTe in thermoelectrics. English Royal Society of Chemistry Engineering an atomic-level crystal lattice and electronic band structure for an extraordinarily high average thermoelectric figure of merit in n-type PbSe Article 10.1039/d3ee01226c 1 Energy & Environmental Science, v.16, no.9, pp.3994 - 4008 Energy & Environmental Science 16 9 3994 4008 N scie scopus 001045798400001 Chemistry, Multidisciplinary Energy & Fuels Engineering, Chemical Environmental Sciences Chemistry Energy & Fuels Engineering Environmental Sciences & Ecology Article THERMAL-CONDUCTIVITY PERFORMANCE DISLOCATIONS QUALITY CU