Silver Atom Off-Centering in Diamondoid Solid Solutions Causes Crystallographic Distortion and Suppresses Lattice Thermal Conductivity

Xie, Hongyao; Li, Zhi; Liu, Yukun; Zhang, Yinying; Uher, Ctirad; Dravid, Vinayak P.; Wolverton, Christopher; Kanatzidis, Mercouri G.

doi:10.1021/jacs.2c13179

Silver Atom Off-Centering in Diamondoid Solid Solutions Causes Crystallographic Distortion and Suppresses Lattice Thermal Conductivity

Journal Article · 26 January 2023 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.2c13179· OSTI ID:2420378

^[1]; ^[2]; Liu, Yukun ^[2]; ^[3]; Uher, Ctirad ^[3]; ^[2]; ^[2]; ^[4]

Department of Chemistry, Northwestern University, Evanston, Illinois 60208, United States; OSTI
Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, United States
Department of Physics, University of Michigan, Ann Arbor, Michigan 48109, United States
Department of Chemistry, Northwestern University, Evanston, Illinois 60208, United States

Not provided.

Research Organization:: Northwestern Univ., Evanston, IL (United States); Univ. of Michigan, Ann Arbor, MI (United States); Univ. of California, Oakland, CA (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0014520; SC0018941; AC02-05CH11231; AC02-06CH11357

OSTI ID:: 2420378

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 5 Vol. 145; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

References (69)

All-Inorganic Halide Perovskites as Potential Thermoelectric Materials: Dynamic Cation off-Centering Induces Ultralow Thermal Conductivity Xie, Hongyao; Hao, Shiqiang; Bao, Jinke Journal of the American Chemical Society, Vol. 142, Issue 20 https://doi.org/10.1021/jacs.0c03427	journal	April 2020
Hidden Local Symmetry Breaking in Silver Diamondoid Compounds is Root Cause of Ultralow Thermal Conductivity Xie, Hongyao; Bozin, Emil S.; Li, Zhi Advanced Materials, Vol. 34, Issue 24 https://doi.org/10.1002/adma.202202255	journal	May 2022
Blocking Ion Migration Stabilizes the High Thermoelectric Performance in Cu ₂ Se Composites Yang, Dongwang; Su, Xianli; Li, Jun Advanced Materials, Vol. 32, Issue 40 https://doi.org/10.1002/adma.202003730	journal	September 2020
Large Thermal Conductivity Drops in the Diamondoid Lattice of CuFeS ₂ by Discordant Atom Doping Xie, Hongyao; Su, Xianli; Hao, Shiqiang Journal of the American Chemical Society, Vol. 141, Issue 47 https://doi.org/10.1021/jacs.9b10983	journal	November 2019
Introduction to Thermoelectricity Goldsmid, H. Julian Springer Series in Materials Science https://doi.org/10.1007/978-3-662-49256-7	book	January 2016
Discovery of multivalley Fermi surface responsible for the high thermoelectric performance in Yb ₁₄ MnSb ₁₁ and Yb ₁₄ MgSb ₁₁ Perez, Christopher J.; Wood, Maxwell; Ricci, Francesco Science Advances, Vol. 7, Issue 4 https://doi.org/10.1126/sciadv.abe9439	journal	January 2021
Advanced Thermoelectric Design: From Materials and Structures to Devices Shi, Xiao-Lei; Zou, Jin; Chen, Zhi-Gang Chemical Reviews, Vol. 120, Issue 15 https://doi.org/10.1021/acs.chemrev.0c00026	journal	July 2020
Physical insights on the low lattice thermal conductivity of AgInSe2 Zhu, Yingcai; Wei, Bin; Liu, Junyan Materials Today Physics, Vol. 19 https://doi.org/10.1016/j.mtphys.2021.100428	journal	July 2021
Strained Endotaxial PbS Nanoprecipitates Boosting Ultrahigh Thermoelectric Quality Factor in n‐Type PbTe As‐Cast Ingots Liu, Shixuan; Yu, Yong; Wu, Di Small, Vol. 17, Issue 50 https://doi.org/10.1002/smll.202104496	journal	October 2021
Progressive Regulation of Electrical and Thermal Transport Properties to High-Performance CuInTe ₂ Thermoelectric Materials Luo, Yubo; Yang, Junyou; Jiang, Qinghui Advanced Energy Materials, Vol. 6, Issue 12 https://doi.org/10.1002/aenm.201600007	journal	April 2016
Chalcopyrite CuGaTe2: A High-Efficiency Bulk Thermoelectric Material Plirdpring, Theerayuth; Kurosaki, Ken; Kosuga, Atsuko Advanced Materials, Vol. 24, Issue 27 https://doi.org/10.1002/adma.201200732	journal	June 2012
Convergence of electronic bands for high performance bulk thermoelectrics Pei, Yanzhong; Shi, Xiaoya; LaLonde, Aaron Nature, Vol. 473, Issue 7345, p. 66-69 https://doi.org/10.1038/nature09996	journal	May 2011
Rashba Effect Maximizes Thermoelectric Performance of GeTe Derivatives Hong, Min; Lyv, Wanyu; Li, Meng Joule, Vol. 4, Issue 9 https://doi.org/10.1016/j.joule.2020.07.021	journal	September 2020
High Thermoelectric Performance in the Wide Band‐Gap AgGa _1‐ _x Te ₂ Compounds: Directional Negative Thermal Expansion and Intrinsically Low Thermal Conductivity Su, Xianli; Zhao, Na; Hao, Shiqiang Advanced Functional Materials, Vol. 29, Issue 6 https://doi.org/10.1002/adfm.201806534	journal	December 2018
Lattice Thermal Conductivity of Disordered Semiconductor Alloys at High Temperatures Abeles, B. Physical Review, Vol. 131, Issue 5 https://doi.org/10.1103/physrev.131.1906	journal	September 1963
Intrinsically Minimal Thermal Conductivity in Cubic I−V−VI2 Semiconductors Morelli, D. T.; Jovovic, V.; Heremans, J. P. Physical Review Letters, Vol. 101, Issue 3, Article No. 035901 https://doi.org/10.1103/PhysRevLett.101.035901	journal	July 2008
Large enhancement of thermoelectric performance of CuInTe 2 via a synergistic strategy of point defects and microstructure engineering Luo, Yubo; Yang, Junyou; Jiang, Qinghui Nano Energy, Vol. 18 https://doi.org/10.1016/j.nanoen.2015.09.015	journal	November 2015
Rhombohedral to Cubic Conversion of GeTe via MnTe Alloying Leads to Ultralow Thermal Conductivity, Electronic Band Convergence, and High Thermoelectric Performance Zheng, Zheng; Su, Xianli; Deng, Rigui Journal of the American Chemical Society, Vol. 140, Issue 7 https://doi.org/10.1021/jacs.7b13611	journal	February 2018
Thermoelectric materials step up Shi, Xun; Chen, Lidong Nature Materials, Vol. 15, Issue 7 https://doi.org/10.1038/nmat4643	journal	June 2016
Origin of Intrinsically Low Thermal Conductivity in Talnakhite Cu _17.6 Fe _17.6 S ₃₂ Thermoelectric Material: Correlations between Lattice Dynamics and Thermal Transport Xie, Hongyao; Su, Xianli; Zhang, Xiaomi Journal of the American Chemical Society, Vol. 141, Issue 27 https://doi.org/10.1021/jacs.9b05072	journal	June 2019
Multi-Scale Microstructural Thermoelectric Materials: Transport Behavior, Non-Equilibrium Preparation, and Applications Su, Xianli; Wei, Ping; Li, Han Advanced Materials, Vol. 29, Issue 20 https://doi.org/10.1002/adma.201602013	journal	January 2017
Disordered zinc in Zn4Sb3 with phonon-glass and electron-crystal thermoelectric properties Snyder, G. Jeffrey; Christensen, Mogens; Nishibori, Eiji Nature Materials, Vol. 3, Issue 7 https://doi.org/10.1038/nmat1154	journal	June 2004
Thermal Resistance due to Point Defects at High Temperatures Klemens, P. G. Physical Review, Vol. 119, Issue 2 https://doi.org/10.1103/physrev.119.507	journal	July 1960
The Role of Zn in Chalcopyrite CuFeS ₂ : Enhanced Thermoelectric Properties of Cu _1- _x Zn _x FeS ₂ with In Situ Nanoprecipitates Xie, Hongyao; Su, Xianli; Zheng, Gang Advanced Energy Materials, Vol. 7, Issue 3 https://doi.org/10.1002/aenm.201601299	journal	October 2016
Thermoelectric transport effects beyond single parabolic band and acoustic phonon scattering Wang, Heng; Gurunathan, Ramya; Fu, Chenguang Materials Advances, Vol. 3, Issue 2 https://doi.org/10.1039/d1ma00780g	journal	January 2022
High thermoelectric cooling performance of n-type Mg ₃ Bi ₂ -based materials Mao, Jun; Zhu, Hangtian; Ding, Zhiwei Science, Vol. 365, Issue 6452 https://doi.org/10.1126/science.aax7792	journal	July 2019
High-performance bulk thermoelectrics with all-scale hierarchical architectures Biswas, Kanishka; He, Jiaqing; Blum, Ivan D. Nature, Vol. 489, Issue 7416, p. 414-418 https://doi.org/10.1038/nature11439	journal	September 2012
Cu Interstitials Enable Carriers and Dislocations for Thermoelectric Enhancements in n-PbTe0.75Se0.25 Xiao, Youwei; Wu, Yixuan; Nan, Pengfei Chem, Vol. 6, Issue 2 https://doi.org/10.1016/j.chempr.2020.01.002	journal	February 2020
Advances in thermoelectric materials research: Looking back and moving forward He, Jian; Tritt, Terry M. Science, Vol. 357, Issue 6358 https://doi.org/10.1126/science.aak9997	journal	September 2017
High-performance thermoelectrics and challenges for practical devices Yan, Qingyu; Kanatzidis, Mercouri G. Nature Materials https://doi.org/10.1038/s41563-021-01109-w	journal	October 2021
Partial indium solubility induces chemical stability and colossal thermoelectric figure of merit in Cu ₂ Se Olvera, A. A.; Moroz, N. A.; Sahoo, P. Energy & Environmental Science, Vol. 10, Issue 7 https://doi.org/10.1039/c7ee01193h	journal	January 2017
Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals Zhao, Li-Dong; Lo, Shih-Han; Zhang, Yongsheng Nature, Vol. 508, Issue 7496, p. 373-377 https://doi.org/10.1038/nature13184	journal	April 2014
Single parabolic band behavior of thermoelectric p-type CuGaTe ₂ Shen, Jiawen; Chen, Zhiwei; lin, Siqi Journal of Materials Chemistry C, Vol. 4, Issue 1 https://doi.org/10.1039/c5tc03325j	journal	January 2016
Entropically Stabilized Local Dipole Formation in Lead Chalcogenides Bozin, E. S.; Malliakas, C. D.; Souvatzis, P. Science, Vol. 330, Issue 6011 https://doi.org/10.1126/science.1192759	journal	December 2010
Strained endotaxial nanostructures with high thermoelectric figure of merit Biswas, Kanishka; He, Jiaqing; Zhang, Qichun Nature Chemistry, Vol. 3, Issue 2 https://doi.org/10.1038/nchem.955	journal	January 2011
Ternary compound CuInTe2: a promising thermoelectric material with diamond-like structure Liu, Ruiheng; Xi, Lili; Liu, Huili Chemical Communications, Vol. 48, Issue 32 https://doi.org/10.1039/c2cc30318c	journal	January 2012
Ultralow Thermal Conductivity in Diamondoid Structures and High Thermoelectric Performance in (Cu _{1– x} Ag _x )(In _{1– y} Ga _y )Te ₂ Xie, Hongyao; Hao, Shiqiang; Bailey, Trevor P. Journal of the American Chemical Society, Vol. 143, Issue 15 https://doi.org/10.1021/jacs.1c01801	journal	April 2021
Copper ion liquid-like thermoelectrics Liu, Huili; Shi, Xun; Xu, Fangfang Nature Materials, Vol. 11, Issue 5, p. 422-425 https://doi.org/10.1038/nmat3273	journal	March 2012
Thermoelectric performance of Cu _1−x−δ Ag _x InTe ₂ diamond-like materials with a pseudocubic crystal structure Liu, Ruiheng; Qin, Yuting; Cheng, Nian Inorganic Chemistry Frontiers, Vol. 3, Issue 9 https://doi.org/10.1039/c6qi00162a	journal	January 2016
Seeking new, highly effective thermoelectrics Xiao, Yu; Zhao, Li-Dong Science, Vol. 367, Issue 6483 https://doi.org/10.1126/science.aaz9426	journal	March 2020
Defect engineering in thermoelectric materials: what have we learned? Zheng, Yun; Slade, Tyler J.; Hu, Lei Chemical Society Reviews, Vol. 50, Issue 16 https://doi.org/10.1039/d1cs00347j	journal	January 2021
Enhanced ZT and attempts to chemically stabilize Cu ₂ Se via Sn doping Bailey, Trevor P.; Hui, Si; Xie, Hongyao Journal of Materials Chemistry A, Vol. 4, Issue 43 https://doi.org/10.1039/c6ta06445k	journal	January 2016
Soft phonon modes from off-center Ge atoms lead to ultralow thermal conductivity and superior thermoelectric performance in n-type PbSe–GeSe Luo, Zhong-Zhen; Hao, Shiqiang; Zhang, Xiaomi Energy & Environmental Science, Vol. 11, Issue 11 https://doi.org/10.1039/c8ee01755g	journal	January 2018
Design of Domain Structure and Realization of Ultralow Thermal Conductivity for Record‐High Thermoelectric Performance in Chalcopyrite Zhang, Jian; Huang, Lulu; Zhu, Chen Advanced Materials, Vol. 31, Issue 52 https://doi.org/10.1002/adma.201905210	journal	November 2019
Thermoelectric Materials, Phenomena, and Applications: A Bird's Eye View Tritt, Terry M.; Subramanian, M. A. MRS Bulletin, Vol. 31, Issue 3 https://doi.org/10.1557/mrs2006.44	journal	March 2006
Intrinsically High Thermoelectric Performance in AgInSe ₂ n-Type Diamond-Like Compounds Qiu, Pengfei; Qin, Yuting; Zhang, Qihao Advanced Science, Vol. 5, Issue 3 https://doi.org/10.1002/advs.201700727	journal	December 2017
Theory of crystal distortions inAIIBIVC2VandAIBIIIC2VIchalcopyrite semiconductors Noolandi, J. Physical Review B, Vol. 10, Issue 6 https://doi.org/10.1103/PhysRevB.10.2490	journal	September 1974
High performance bulk thermoelectrics via a panoscopic approach He, Jiaqing; Kanatzidis, Mercouri G.; Dravid, Vinayak P. Materials Today, Vol. 16, Issue 5 https://doi.org/10.1016/j.mattod.2013.05.004	journal	May 2013
Thermoelectric alloys between PbSe and PbS with effective thermal conductivity reduction and high figure of merit Wang, Heng; Wang, Jianli; Cao, Xianlong Journal of Materials Chemistry A, Vol. 2, Issue 9 https://doi.org/10.1039/c3ta14929c	journal	January 2014
Hierarchical Chemical Bonds Contributing to the Intrinsically Low Thermal Conductivity in α-MgAgSb Thermoelectric Materials Ying, Pingjun; Li, Xin; Wang, Yancheng Advanced Functional Materials, Vol. 27, Issue 1 https://doi.org/10.1002/adfm.201604145	journal	October 2016
High thermoelectric performance realized through manipulating layered phonon-electron decoupling Su, Lizhong; Wang, Dongyang; Wang, Sining Science, Vol. 375, Issue 6587 https://doi.org/10.1126/science.abn8997	journal	March 2022
Discovery of high-performance low-cost n-type Mg3Sb2-based thermoelectric materials with multi-valley conduction bands Zhang, Jiawei; Song, Lirong; Pedersen, Steffen Hindborg Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms13901	journal	January 2017
Crystal Structure Induced Ultralow Lattice Thermal Conductivity in Thermoelectric Ag ₉ AlSe ₆ Li, Wen; Lin, Siqi; Weiss, Manuel Advanced Energy Materials, Vol. 8, Issue 18 https://doi.org/10.1002/aenm.201800030	journal	March 2018
Demonstration of valley anisotropy utilized to enhance the thermoelectric power factor Li, Airan; Hu, Chaoliang; He, Bin Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-25722-0	journal	September 2021
Towards low-cost, environmentally friendly printed chalcopyrite and kesterite solar cells Azimi, Hamed; Hou, Yi; Brabec, Christoph J. Energy Environ. Sci., Vol. 7, Issue 6 https://doi.org/10.1039/c3ee43865a	journal	January 2014
Rationally Designing High-Performance Bulk Thermoelectric Materials Tan, Gangjian; Zhao, Li-Dong; Kanatzidis, Mercouri G. Chemical Reviews, Vol. 116, Issue 19 https://doi.org/10.1021/acs.chemrev.6b00255	journal	August 2016
Ultralow thermal conductivity in diamondoid lattices: high thermoelectric performance in chalcopyrite Cu _0.8+y Ag _0.2 In _1−y Te ₂ Xie, Hongyao; Hao, Shiqiang; Cai, Songting Energy & Environmental Science, Vol. 13, Issue 10 https://doi.org/10.1039/d0ee02323j	journal	January 2020
A Dual Role by Incorporation of Magnesium in YbZn₂Sb₂ Zintl Phase for Enhanced Thermoelectric Performance Zhang, Zongwei; Yan, Yirui; Li, Xiaofang Advanced Energy Materials, Vol. 10, Issue 29 https://doi.org/10.1002/aenm.202001229	journal	June 2020
High-Thermoelectric Performance of Nanostructured Bismuth Antimony Telluride Bulk Alloys Poudel, B.; Hao, Q.; Ma, Y. Science, Vol. 320, Issue 5876, p. 634-638 https://doi.org/10.1126/science.1156446	journal	May 2008
Mechanism of linear and nonlinear optical effects of chalcopyrite AgGaX2 (X=S, Se, and Te) crystals Bai, Lei; Lin, Zheshuai; Wang, Zhizhong The Journal of Chemical Physics, Vol. 120, Issue 18 https://doi.org/10.1063/1.1687338	journal	May 2004
Realizing a 14% single-leg thermoelectric efficiency in GeTe alloys Bu, Zhonglin; Zhang, Xinyue; Shan, Bing Science Advances, Vol. 7, Issue 19 https://doi.org/10.1126/sciadv.abf2738	journal	May 2021
High figure-of-merit and power generation in high-entropy GeTe-based thermoelectrics Jiang, Binbin; Wang, Wu; Liu, Shixuan Science, Vol. 377, Issue 6602 https://doi.org/10.1126/science.abq5815	journal	July 2022
Order–Disorder Transition in AgCrSe ₂ : a New Route to Efficient Thermoelectrics Gascoin, Franck; Maignan, Antoine Chemistry of Materials, Vol. 23, Issue 10 https://doi.org/10.1021/cm200581k	journal	May 2011
Compromise and Synergy in High-Efficiency Thermoelectric Materials Zhu, Tiejun; Liu, Yintu; Fu, Chenguang Advanced Materials, Vol. 29, Issue 14 https://doi.org/10.1002/adma.201605884	journal	March 2017
High Thermoelectric Performance in Chalcopyrite Cu_1–xAg_xGaTe₂–ZnTe: Nontrivial Band Structure and Dynamic Doping Effect Xie, Hongyao; Liu, Yukun; Zhang, Yinying Journal of the American Chemical Society, Vol. 144, Issue 20 https://doi.org/10.1021/jacs.2c02726	journal	May 2022
Effect of Point Imperfections on Lattice Thermal Conductivity Callaway, Joseph; von Baeyer, Hans C. Physical Review, Vol. 120, Issue 4 https://doi.org/10.1103/physrev.120.1149	journal	November 1960
Polycrystalline SnSe with a thermoelectric figure of merit greater than the single crystal Zhou, Chongjian; Lee, Yong Kyu; Yu, Yuan Nature Materials, Vol. 20, Issue 10 https://doi.org/10.1038/s41563-021-01064-6	journal	August 2021
The Criteria for Beneficial Disorder in Thermoelectric Solid Solutions Wang, Heng; LaLonde, Aaron D.; Pei, Yanzhong Advanced Functional Materials, Vol. 23, Issue 12 https://doi.org/10.1002/adfm.201201576	journal	October 2012
Optimized thermoelectric properties in pseudocubic diamond-like CuGaTe ₂ compounds Qin, Yuting; Qiu, Pengfei; Liu, Ruiheng Journal of Materials Chemistry A, Vol. 4, Issue 4 https://doi.org/10.1039/c5ta09584k	journal	January 2016

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