Citation: | Hongyao Xie, Li-Dong Zhao. Origin of off-centering effect and the influence on heat transport in thermoelectrics[J]. Materials Futures, 2024, 3(1): 013501. doi: 10.1088/2752-5724/ad1ac0 |
Conflict of interest
The authors declare no competing interests.
[1] |
Yan Q, Kanatzidis M G 2021 High-performance thermoelectrics and challenges for practical devices Nat. Mater. 21 503-13 doi: 10.1038/s41563-021-01109-w
|
[2] |
He J, Tritt T M 2017 Advances in thermoelectric materials research: looking back and moving forward Science 357 eaak9997 doi: 10.1126/science.aak9997
|
[3] |
Tang X, Li Z, Liu W, Zhang Q, Uher C 2022 A comprehensive review on Bi2Te3based thin films: thermoelectrics and beyond Interdiscip. Mater. 1 88-115 doi: 10.1002/idm2.12009
|
[4] |
Xiao Y, Zhao L-D 2020 Seeking new, highly effective thermoelectrics Science 367 1196-7 doi: 10.1126/science.aaz9426
|
[5] |
Pecunia V, et al 2023 Roadmap on energy harvesting materials J. Phys. Mater. 6 042501 doi: 10.1088/2515-7639/acc550
|
[6] |
Xie H, Su X, Bailey T P, Zhang C, Liu W, Uher C, Tang X, Kanatzidis M G 2020 Anomalously large Seebeck coefficient of CuFeS2 derives from large asymmetry in the energy dependence of carrier relaxation time Chem. Mater. 32 2639-46 doi: 10.1021/acs.chemmater.0c00388
|
[7] |
Tan G, Zhao L D, Kanatzidis M G 2016 Rationally designing high-performance bulk thermoelectric materials Chem. Rev. 116 12123-49 doi: 10.1021/acs.chemrev.6b00255
|
[8] |
Snyder G J, Toberer E S 2008 Complex thermoelectric materials Nat. Mater. 7 105-14 doi: 10.1038/nmat2090
|
[9] |
Xie H, Su X, Hao S, Wolverton C, Uher C, Tang X, Kanatzidis M G 2020 Quasilinear dispersion in electronic band structure and high Seebeck coefficient in CuFeS2-based thermoelectric materials Phys. Rev. Mater. 4 025405 doi: 10.1103/PhysRevMaterials.4.025405
|
[10] |
Luo Y, et al 2020 High-performance thermoelectrics from cellular nanostructured Sb2Si2Te6 Joule 4 159-75 doi: 10.1016/j.joule.2019.10.010
|
[11] |
Goldsmid H J 2016 Introduction to ThermoelectricitySpringer
|
[12] |
He J, Kanatzidis M G, Dravid V P 2013 High performance bulk thermoelectrics via a panoscopic approach Mater. Today 16 166-76 doi: 10.1016/j.mattod.2013.05.004
|
[13] |
Zheng Y, et al 2015 Mechanically robust BiSbTe alloys with superior thermoelectric performance: a case study of stable hierarchical nanostructured thermoelectric materials Adv. Energy Mater. 5 1401391 doi: 10.1002/aenm.201401391
|
[14] |
Xie H, Su X, Zheng G, Zhu T, Yin K, Yan Y, Uher C, Kanatzidis M G, Tang X 2016 The role of Zn in chalcopyrite CuFeS2: enhanced thermoelectric properties of Cu1-xZnxFeS2 with in situ nanoprecipitates Adv. Energy Mater. 7 1601299 doi: 10.1002/aenm.201601299
|
[15] |
Xie H, Su X, Yan Y, Liu W, Chen L, Fu J, Yang J, Uher C, Tang X 2017 Thermoelectric performance of CuFeS2+2x composites prepared by rapid thermal explosion NPG Asia Mater. 9 e390 doi: 10.1038/am.2017.80
|
[16] |
Biswas K, He J, Blum I D, Wu C I, Hogan T P, Seidman D N, Dravid V P, Kanatzidis M G 2012 High-performance bulk thermoelectrics with all-scale hierarchical architectures Nature 489 414-8 doi: 10.1038/nature11439
|
[17] |
Zhao L D, et al 2011 High performance thermoelectrics from earth-abundant materials: enhanced figure of merit in PbS by second phase nanostructures J. Am. Chem. Soc. 133 20476-87 doi: 10.1021/ja208658w
|
[18] |
Zhao L D, He J, Hao S, Wu C I, Hogan T P, Wolverton C, Dravid V P, Kanatzidis M G 2012 Raising the thermoelectric performance of p-type PbS with endotaxial nanostructuring and valence-band offset engineering using CdS and ZnS J. Am. Chem. Soc. 134 16327-36 doi: 10.1021/ja306527n
|
[19] |
Zhao W, et al 2015 Multi-localization transport behaviour in bulk thermoelectric materials Nat. Commun. 6 6197 doi: 10.1038/ncomms7197
|
[20] |
Duan B, et al 2016 Electronegative guests in CoSb3 Energy Environ. Sci. 9 2090-8 doi: 10.1039/C6EE00322B
|
[21] |
Qin D, Shi W, Xue W, Qin H, Cao J, Cai W, Wang Y, Sui J 2020 Solubility study of Y in n-type YxCe0.15Co4Sb12 skutterudites and its effect on thermoelectric properties Mater. Today Phys. 13 100206 doi: 10.1016/j.mtphys.2020.100206
|
[22] |
Meng X, Liu Z, Cui B, Qin D, Geng H, Cai W, Fu L, He J, Ren Z, Sui J 2017 Grain boundary engineering for achieving high thermoelectric performance in n-type skutterudites Adv. Energy Mater. 7 1602582 doi: 10.1002/aenm.201602582
|
[23] |
Fu J, Su X, Zheng Y, Xie H, Yan Y, Tang X, Uher C 2015 Thermoelectric properties of Ga/Ag codoped type-III Ba24Ge100 clathrates with in situ nanostructures ACS Appl. Mater. Interfaces 7 19172-8 doi: 10.1021/acsami.5b04910
|
[24] |
Xie H, et al 2019 Origin of intrinsically low thermal conductivity in talnakhite Cu17.6Fe17.6S32 thermoelectric material: correlations between lattice dynamics and thermal transport J. Am. Chem. Soc. 141 10905-14 doi: 10.1021/jacs.9b05072
|
[25] |
Liu H, Shi X, Xu F, Zhang L, Zhang W, Chen L, Li Q, Uher C, Day T, Snyder G J 2012 Copper ion liquid-like thermoelectrics Nat. Mater. 11 422-5 doi: 10.1038/nmat3273
|
[26] |
Qiu P, et al 2019 High-efficiency and stable thermoelectric module based on liquid-like materials Joule 3 1538-48 doi: 10.1016/j.joule.2019.04.010
|
[27] |
Yang D, et al 2020 Blocking ion migration stabilizes the high thermoelectric performance in Cu2Se composites Adv. Mater. 32 e2003730 doi: 10.1002/adma.202003730
|
[28] |
Bailey T P, Hui S, Xie H, Olvera A, Poudeu P F P, Tang X, Uher C 2016 Enhanced ZT and attempts to chemically stabilize Cu2Se via Sn doping J. Mater. Chem. A 4 17225-35 doi: 10.1039/C6TA06445K
|
[29] |
Jiang B, Wang W, Liu S, Wang Y, Wang C, Chen Y, Xie L, Huang M, He J 2022 High figure-of-merit and power generation in high-entropy GeTe-based thermoelectrics Science 377 208-13 doi: 10.1126/science.abq5815
|
[30] |
Jiang B, et al 2021 High-entropy-stabilized chalcogenides with high thermoelectric performance Science 371 830-4 doi: 10.1126/science.abe1292
|
[31] |
Liu Y, et al 2023 Unraveling the role of entropy in thermoelectrics: entropy-stabilized quintuple rock salt PbGeSnCd(x)Te(3+x) J. Am. Chem. Soc. 145 8677-88 doi: 10.1021/jacs.3c01693
|
[32] |
Luo Y, Hao S, Cai S, Slade T J, Luo Z Z, Dravid V P, Wolverton C, Yan Q, Kanatzidis M G 2020 High thermoelectric performance in the new cubic semiconductor AgSnSbSe3 by high-entropy engineering J. Am. Chem. Soc. 142 15187-98 doi: 10.1021/jacs.0c07803
|
[33] |
Luo Y, Xu T, Ma Z, Zhang D, Guo Z, Jiang Q, Yang J, Yan Q, Kanatzidis M G 2021 Cubic AgMnSbTe3 semiconductor with a high thermoelectric performance J. Am. Chem. Soc. 143 13990-8 doi: 10.1021/jacs.1c07522
|
[34] |
Boin E S, Malliakas C D, Souvatzis P, Proffen T, Spaldin N A, Kanatzidis M G, Billinge S J L 2010 Entropically stabilized local dipole formation in lead chalcogenides Science 330 1660-3 doi: 10.1126/science.1192759
|
[35] |
Luo -Z-Z, et al 2018 Soft phonon modes from off-center Ge atoms lead to ultralow thermal conductivity and superior thermoelectric performance in n-type PbSe-GeSe Energy Environ. Sci. 11 3220-30 doi: 10.1039/C8EE01755G
|
[36] |
Cai S, et al 2020 Discordant nature of Cd in PbSe: off-centering and core-shell nanoscale CdSe precipitates lead to high thermoelectric performance Energy Environ. Sci. 13 200-11 doi: 10.1039/C9EE03087E
|
[37] |
Xie H, Bozin E S, Li Z, Abeykoon M, Banerjee S, Male J P, Snyder G J, Wolverton C, Billinge S J L, Kanatzidis M G 2022 Hidden local symmetry breaking in silver diamondoid compounds is root cause of ultralow thermal conductivity Adv. Mater. 34 e2202255 doi: 10.1002/adma.202202255
|
[38] |
Xie H, Hao S, Bao J, Slade T J, Snyder G J, Wolverton C, Kanatzidis M G 2020 All-inorganic halide perovskites as potential thermoelectric materials: dynamic cation off-centering induces ultralow thermal conductivity J. Am. Chem. Soc. 142 9553-63 doi: 10.1021/jacs.0c03427
|
[39] |
Xie H 2022 The role of off-centering behavior and acoustic-optical phonon coupling in heat transport Mater. Lab 1 220051 doi: 10.54227/mlab.20220051
|
[40] |
Xie H, Li Z, Liu Y, Zhang Y, Uher C, Dravid V P, Wolverton C, Kanatzidis M G 2023 Silver atom off-centering in diamondoid solid solutions causes crystallographic distortion and suppresses lattice thermal conductivity J. Am. Chem. Soc. 145 3211-20 doi: 10.1021/jacs.2c13179
|
[41] |
Xie H, et al 2022 High thermoelectric performance in chalcopyrite Cu1-xAgxGaTe2-ZnTe: nontrivial band structure and dynamic doping effect J. Am. Chem. Soc. 144 9113-25 doi: 10.1021/jacs.2c02726
|
[42] |
Laing C C, Weiss B E, Pal K, Quintero M A, Xie H, Zhou X, Shen J, Chung D Y, Wolverton C, Kanatzidis M G 2022 ACuZrQ3 (A = Rb,Cs;Q = S,Se, Te): direct bandgap semiconductors and metals with ultralow thermal conductivity Chem. Mater. 34 8389-402 doi: 10.1021/acs.chemmater.2c02104
|
[43] |
Bozin E S, Yin W G, Koch R J, Abeykoon M, Hor Y S, Zheng H, Lei H C, Petrovic C, Mitchell J F, Billinge S J L 2019 Local orbital degeneracy lifting as a precursor to an orbital-selective Peierls transition Nat. Commun. 10 3638 doi: 10.1038/s41467-019-11372-w
|
[44] |
Li Z, Xie H, Hao S, Xia Y, Su X, Kanatzidis M G, Wolverton C, Tang X 2021 Optical phonon dominated heat transport: a first-principles thermal conductivity study of BaSnS2 Phys. Rev. B 104 245209 doi: 10.1103/PhysRevB.104.245209
|
[45] |
Li Z, Xie H, Xia Y, Hao S, Pal K, Kanatzidis M G, Wolverton C, Tang X 2022 Weak-bonding elements lead to high thermoelectric performance in BaSnS3 and SrSnS3: a first-principles study Chem. Mater. 34 1289-301 doi: 10.1021/acs.chemmater.1c03987
|
[46] |
Delaire O, et al 2011 Giant anharmonic phonon scattering in PbTe Nat. Mater. 10 614-9 doi: 10.1038/nmat3035
|
[47] |
Xie H, Hao S, Cai S, Bailey T P, Uher C, Wolverton C, Dravid V P, Kanatzidis M G 2020 Ultralow thermal conductivity in diamondoid lattices: high thermoelectric performance in chalcopyrite Cu0.8+yAg0.2In1-yTe2 Energy Environ. Sci. 13 3693-705 doi: 10.1039/D0EE02323J
|
[48] |
Xie H, et al 2021 Ultralow thermal conductivity in diamondoid structures and high thermoelectric performance in (Cu1-xAgx)(In1-yGay)Te2 J. Am. Chem. Soc. 143 5978-89 doi: 10.1021/jacs.1c01801
|
[49] |
Waghmare U V, Spaldin N A, Kandpal H C, Seshadri R 2003 First-principles indicators of metallicity and cation off-centricity in the IV-VI rocksalt chalcogenides of divalent Ge, Sn, and Pb Phys. Rev. B 67 125111 doi: 10.1103/PhysRevB.67.125111
|
[50] |
Bozin E S, Xie H, Abeykoon A M M, Everett S M, Tucker M G, Kanatzidis M G, Billinge S 2023 Local Sn dipolar-character displacements behind the low thermal conductivity in SnSe thermoelectric Phys. Rev. Lett. 131 036101 doi: 10.1103/PhysRevLett.131.036101
|
[51] |
Knox K R, Bozin E S, Malliakas C D, Kanatzidis M G, Billinge S J L 2014 Local off-centering symmetry breaking in the high-temperature regime of SnTe Phys. Rev. B 89 014102 doi: 10.1103/PhysRevB.89.014102
|
[52] |
Banik A, Ghosh T, Arora R, Dutta M, Pandey J, Acharya S, Soni A, Waghmare U V, Biswas K 2019 Engineering ferroelectric instability to achieve ultralow thermal conductivity and high thermoelectric performance in Sn1-xGexTe Energy Environ. Sci. 12 589-95 doi: 10.1039/C8EE03162B
|
[53] |
Dutta M, Pal K, Etter M, Waghmare U V, Biswas K 2021 Emphanisis in cubic (SnSe)0.5(AgSbSe2)0.5: dynamical off-centering of anion leads to low thermal conductivity and high thermoelectric performance J. Am. Chem. Soc. 143 16839-48 doi: 10.1021/jacs.1c08931
|
[54] |
Dutta M, Prasad M V D, Pandey J, Soni A, Waghmare U V, Biswas K 2022 Local symmetry breaking suppresses thermal conductivity in crystalline solids Angew. Chem. 61 e202200071 doi: 10.1002/anie.202200071
|
[55] |
Fabini D H, et al 2016 Dynamic stereochemical activity of the Sn(2+) lone pair in perovskite CsSnBr3 J. Am. Chem. Soc. 138 11820-32 doi: 10.1021/jacs.6b06287
|
[56] |
Xie H, Su X, Hao S, Zhang C, Zhang Z, Liu W, Yan Y, Wolverton C, Tang X, Kanatzidis M G 2019 Large thermal conductivity drops in the diamondoid lattice of CuFeS2 by discordant atom doping J. Am. Chem. Soc. 141 18900-9 doi: 10.1021/jacs.9b10983
|
[57] |
Hodges J M, et al 2018 Chemical insights into PbSe-x%HgSe: high power factor and improved thermoelectric performance by alloying with discordant atoms J. Am. Chem. Soc. 140 18115-23 doi: 10.1021/jacs.8b11050
|