Ultralow thermal conductivity of BaAg2SnSe4 and the effect of doping by Ga and In

Li, Y.; Li, Z.; Zhang, C.; Yang, Dongwang; Liu, T.; Yan, Yonggao; Liu, W.; Tan, Gangjian; Su, Xianli; Uher, Ctirad; Tang, Xinfeng

doi:10.1016/j.mtphys.2019.100098

Cited by 22 publications

(23 citation statements)

References 50 publications

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“…[70][71][72][73][74][75][76][77][78][79][80] Some [70] argued that the boson peak arises from the disorder-induced broadening of the transverse acoustic phonons or the Ioffe-Regel crossover at large acoustic wavelengths, also referred to as the van Hove singularity. Others [9,[73][74][75]78] attribute the boson peak to the strong coupling between acoustic phonons and low-frequency optic phonons, which has been observed in BaAg 2 SnSe 4 , [9] Cd 2 ReO 7 , [78] and CuFeS 2 . [81] For instance, in BaAg 2 SnSe 4 , [9] the vibrations of the AgSe cluster act as two Einstein oscillators in the Debye host.…”

Section: Underlying Mechanisms For Thermal Transportmentioning

confidence: 95%

“…Others [9,[73][74][75]78] attribute the boson peak to the strong coupling between acoustic phonons and low-frequency optic phonons, which has been observed in BaAg 2 SnSe 4 , [9] Cd 2 ReO 7 , [78] and CuFeS 2 . [81] For instance, in BaAg 2 SnSe 4 , [9] the vibrations of the AgSe cluster act as two Einstein oscillators in the Debye host. This leads to an ultralow thermal conductivity in BaAg 2 SnSe 4 .…”

Section: Underlying Mechanisms For Thermal Transportmentioning

confidence: 95%

“…In general, lower group velocities are viewed as a reflection of the lower lattice thermal conductivity and larger anharmonicity in the lattice vibrations. [9,74,82] Specifically, for one transverse acoustic phonons along the Γ-X direction, the slope for AgInTe 2 is 1189 m s −1 , while the slope for CuGaTe 2 is 1765 m s −1 . The slopes of the phonon spectra of the four compounds are consistent with the values of the sound velocity measured via the pulse-echo method ( Table 3).…”

Section: (9 Of 13)mentioning

confidence: 99%

“…[1][2][3][4] Thermoelectric materials that can accomplish efficient conversion between heat and electricity have attracted much attention. [5][6][7][8][9] The conversion efficiency of thermoelectric material is evaluated by its dimensionless figure of merit 2…”

Section: Introductionmentioning

confidence: 99%

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Origin of the Distinct Thermoelectric Transport Properties of Chalcopyrite ABTe₂ (A = Cu, Ag; B = Ga, In)

Cao

Meng

et al. 2020

Adv Funct Materials

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Despite the same crystal structure and homologous constituent elements, the chalcopyrite compounds ABTe2 (A = Cu, Ag; B = Ga, In) exhibit distinct electronic and thermal transport properties. The aim of this work is to understand the origin of such discrepancy employing experiments and theoretical calculations. The results of Hall coefficient measurements, absorption spectroscopy, and electronic transport studies suggest the deep‐level in‐gap states induced by the native A‐site vacancies play a key role in the observed intrinsic semiconductor to degenerate semiconductor transition and are the origins of the distinct electrical conductivity among ABTe2 compounds. In addition, the cryogenic heat capacity measurements and calculated phonon dispersion relations show that the acoustic and low‐frequency optical modes of AgGaTe2 and AgInTe2 are governed by the vibrations of AgTe clusters while the counterparts of CuGaTe2 and CuInTe2 compounds are dominated by the vibrations of Te atoms, and the coupling between the acoustic and low‐frequency optical modes is notably different among ABTe2 compounds. Specifically, lower avoided‐crossing frequencies, lower sound velocity together with stronger Umklapp process yield lower thermal conductivities of AgGaTe2 and AgInTe2 than CuGaTe2 and CuInTe2. This work provides new insights into the understanding and improvement of electrical and thermal properties toward higher thermoelectric performance of chalcopyrite compounds.

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Section: Underlying Mechanisms For Thermal Transportmentioning

confidence: 95%

Section: Underlying Mechanisms For Thermal Transportmentioning

confidence: 95%

Section: (9 Of 13)mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Origin of the Distinct Thermoelectric Transport Properties of Chalcopyrite ABTe₂ (A = Cu, Ag; B = Ga, In)

Cao

Meng

et al. 2020

Adv Funct Materials

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“…[ 18 ] This can be effectively achieved by the introduction of defects, such as 0D point defects, [ 19–22 ] 1D dislocations, [ 23,24 ] and 2D nanostructures, [ 25–27 ] for a strong phonon scattering. Moreover, utilizing the intrinsic features, including complex crystal structures, [ 5,28–30 ] liquid‐like ions, [ 31,32 ] weak chemical bonding, [ 28,33,34 ] and low cutoff frequency of acoustic phonons, [ 35 ] also results in a low κ L .…”

Section: Introductionmentioning

confidence: 99%

Evaluation of Thermoelectric Properties of Ag_0.366Sb_0.558Te

Liu

Shen

et al. 2020

Annalen der Physik

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Ternary AgSbTe 2 materials are frequently reported to show a promising thermoelectric performance, due to the intrinsically low lattice thermal conductivity and complex valence band structure. However, stoichiometric AgSbTe 2 is found to be thermodynamically unstable and would partially decompose into Ag 2 Te and Sb 2 Te 3 during thermal cycling. Instead, Ag 0.366 Sb 0.558 Te is the composition for stabilizing the single-phase according to the Ag 2 Te-Sb 2 Te 3 phase diagram, while the thermoelectric transport properties have rarely been reported and are the focus of this work. Sn/Sb substitution is found to effectively increase not only the carrier concentration from ≈5 × 10 19 cm −3 to ≈4 × 10 21 cm −3 , but also the density-of-states effective mass, leading to an enhanced Seebeck coefficient along with a decreased carrier mobility. Single parabolic band (SPB) model with acoustic phonon scattering enables a good understanding on the charge transport. The increased carrier concentration effectively suppresses the bipolar effect at high temperatures. As a result, a peak zT of ≈1.3 and an average of ≈0.9 are achieved.

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Deciphering Pauling's Third Rule: Uncovering Strong Anharmonicity and Exceptionally Low Thermal Conductivity in TlAgSe for Thermoelectrics

Pathak,

Paul,

Das

et al. 2024

Angewandte Chemie

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Pauling’s third empirical rule deals with the cationic repulsion due to proximity in the face or edge shared polyhedra in a crystal structure, can bring about the lattice instability required to suppress the lattice thermal conductivity (κL). Here, we demonstrate the presence of such instability in TlAgSe, leading to a ultra‐low κL of 0.17 W/m.K at 573 K. Our study reveals the instability arising from Ag‐Ag repulsion within edge‐shared AgSe4 tetrahedra through investigation of the local structure using synchrotron X‐ray pair distribution function (PDF) and supported by density functional theory. We observe correlation between weakening in the Ag and the Tl‐sublattice, providing direct experimental evidence of Pauling’s third rule. The correlated rattling of Ag and Tl induces a highly anharmonic lattice and low energy optical phonons, resulting in suppressed sound velocity and ultralow κL. The electronic origin of soft and anharmonic lattice is the presence of filled antibonding states in the valence band near the Fermi level constructed by Ag(4d)‐Se(4p) and Tl(6s)‐Se(4p) interactions. This work demonstrates that the evidence of dynamic distortion in a crystal lattice is governed by the third empirical rule given by Pauling, which can act as a potential new strategy for diminishing κL in crystalline solids.

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Ultralow thermal conductivity of BaAg2SnSe4 and the effect of doping by Ga and In

Cited by 22 publications

References 50 publications

Origin of the Distinct Thermoelectric Transport Properties of Chalcopyrite ABTe₂ (A = Cu, Ag; B = Ga, In)

Origin of the Distinct Thermoelectric Transport Properties of Chalcopyrite ABTe₂ (A = Cu, Ag; B = Ga, In)

Evaluation of Thermoelectric Properties of Ag_0.366Sb_0.558Te

Deciphering Pauling's Third Rule: Uncovering Strong Anharmonicity and Exceptionally Low Thermal Conductivity in TlAgSe for Thermoelectrics

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Ultralow thermal conductivity of BaAg2SnSe4 and the effect of doping by Ga and In

Cited by 22 publications

References 50 publications

Origin of the Distinct Thermoelectric Transport Properties of Chalcopyrite ABTe2 (A = Cu, Ag; B = Ga, In)

Origin of the Distinct Thermoelectric Transport Properties of Chalcopyrite ABTe2 (A = Cu, Ag; B = Ga, In)

Evaluation of Thermoelectric Properties of Ag0.366Sb0.558Te

Deciphering Pauling's Third Rule: Uncovering Strong Anharmonicity and Exceptionally Low Thermal Conductivity in TlAgSe for Thermoelectrics

Contact Info

Product

Resources

About

Origin of the Distinct Thermoelectric Transport Properties of Chalcopyrite ABTe₂ (A = Cu, Ag; B = Ga, In)

Origin of the Distinct Thermoelectric Transport Properties of Chalcopyrite ABTe₂ (A = Cu, Ag; B = Ga, In)

Evaluation of Thermoelectric Properties of Ag_0.366Sb_0.558Te