Concerted Rattling in CsAg<sub>5</sub>Te<sub>3</sub> Leading to Ultralow Thermal Conductivity and High Thermoelectric Performance

Lin, Hua; Tan, Gangjian; Shen, Jinni; Hao, Shiqiang; Wu, Li‐Ming; Calta, Nicholas P.; Malliakas, Christos D.; Wang, Si; Uher, Ctirad; Wolverton, Christopher; Kanatzidis, Mercouri G.

doi:10.1002/ange.201605015

Cited by 54 publications

(64 citation statements)

References 33 publications

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“…At 800 K, the maximum ZT value of p‐type β ‐CsCu 5 Se 3 is 0.42, 1.81, and 0.57 along the x , y , and z directions, respectively, while that of n‐type β ‐CsCu 5 Se 3 is 1.71, 0.99, and 1.10. In brief, at 800 K, a satisfactory ZT value of 1.81 is achieved at the chemical potential μ = ‐0.19 eV along the y direction, which is larger than that of many reported thermoelectric materials, including o ‐CsCu 5 S 3 (0.46 at 800 K), [ 8 ] t ‐CsCu 5 S 3 (0.56 at 875 K), [ 8 ] Cu 2 Se (1.5 at 1000 K), [ 6 ] Cu 2 S (about 0.31 at 800 K), [ 16 ] Cu 1.98 S (1.4 at 1000 K), [ 16 ] Cu 1.97 S (1.7 at 1000 K), [ 16 ] α ‐CsCu 5 Se 3 (1.03 at 980 K), [ 46 ] and CsAg 5 Te 3 (1.5 at 727 K), [ 60 ] implying that β ‐CsCu 5 Se 3 is promising in thermoelectric applications.…”

Section: Resultsmentioning

confidence: 99%

β‐CsCu₅Se₃: A Promising Thermoelectric Material going beyond Photovoltaic Application

Chen

Shen

et al. 2020

Advcd Theory and Sims

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Copper chalcogenides have attracted much attention in recent years because of their promising applications in thermoelectric conversion. However, many of them suffer from phase transformation at low temperature. Motivated by the synthesis of bulk β‐CsCu5Se3 with high phase transformation temperature of 923 K for photovoltaic applications, its thermoelectric properties using first‐principles calculations combined with Boltzmann transport theory are systematically studied. The results show that β‐CsCu5Se3 possesses ultralow lattice thermal conductivities of 0.24, 0.41, and 0.25 W mK−1 along the x, y, and z directions at room temperature, respectively, which are further reduced to 0.09, 0.15, and 0.09 W mK−1 at 800 K. A detailed analysis of its group velocity, three phonon scattering rate, Grüneisen parameter and three phonon phase space reveals that the weak harmonicity and strong phonon anharmonic scattering are responsible for the ultralow lattice thermal conductivity, leading to a high figure of merit (ZT) value of 1.81 along the y direction at 800 K, which is three times higher than that of known thermoelectric materials o‐CsCu5S3 (0.46 at 800 K) and t‐CsCu5S3 (0.56 at 875 K). This study suggests that β‐CsCu5Se3 is a multifunctional material promising for both photovoltaic and thermoelectric applications.

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Section: Resultsmentioning

confidence: 99%

β‐CsCu₅Se₃: A Promising Thermoelectric Material going beyond Photovoltaic Application

Chen

Shen

et al. 2020

Advcd Theory and Sims

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“…In comparison, bulk polycrystalline CsAg 5 Te 3 exhibits roughly 0.18 W m –1 K –1 at 727 K (ref. 23 ) and disordered thin films of lamellar WSe 2 , prepared by the vacuum deposition, give roughly 0.05 W m –1 K –1 at 300 K (ref. 24 ).…”

Section: Purification Process For Snsementioning

confidence: 99%

Polycrystalline SnSe with a thermoelectric figure of merit greater than the single crystal

et al. 2021

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Thermoelectric materials generate electric energy from waste heat, with conversion efficiency governed by the dimensionless figure of merit, ZT. Single-crystal tin selenide (SnSe) was discovered to exhibit a high ZT of roughly 2.2–2.6 at 913 K, but more practical and deployable polycrystal versions of the same compound suffer from much poorer overall ZT, thereby thwarting prospects for cost-effective lead-free thermoelectrics. The poor polycrystal bulk performance is attributed to traces of tin oxides covering the surface of SnSe powders, which increases thermal conductivity, reduces electrical conductivity and thereby reduces ZT. Here, we report that hole-doped SnSe polycrystalline samples with reagents carefully purified and tin oxides removed exhibit an ZT of roughly 3.1 at 783 K. Its lattice thermal conductivity is ultralow at roughly 0.07 W m–1 K–1 at 783 K, lower than the single crystals. The path to ultrahigh thermoelectric performance in polycrystalline samples is the proper removal of the deleterious thermally conductive oxides from the surface of SnSe grains. These results could open an era of high-performance practical thermoelectrics from this high-performance material.

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“…This highly diverse anion chemistry led to the discovery of a vast number of new compounds with interesting physical properties over the past decades. [1][2][3][4][5][6] Within the family of polychalcogenides there are several examples with promising thermoelectric properties such as HfTe 5 7 , Ba 3 Cu 14-δ Te 12 8 and BaCu 5.7 Se 0.6 Te 6.4 9 and A 2 BaCu 8 Te 10 (A = K, Rb, Cs). 10 Many of them possess low thermal conductivities, which can be well explained by their complex crystal structures, while their overall electronic transport properties are often poorly understood.…”

Section: Introductionmentioning

confidence: 99%

Resonant Bonding, Multiband Thermoelectric Transport, and Native Defects in n-Type BaBiTe_3–xSe_x (x = 0, 0.05, and 0.1)

Maier

Ohno

et al. 2017

Chem. Mater.

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The unique crystal structure of BaBiTe 3 containing Te···Te resonant bonds and its narrow band gap motivated the systematic study of the thermoelectric transport properties of BaBiTe 3-x Se x (x = 0, 0.05 and 0.1) presented here. This study gives insight in the chemical bonding and thermoelectric transport properties of BaBiTe 3 . The study shows that the presence of Te···Te resonant bonds in BaBiTe 3 is best described as a linear combination of interdigitating (Te 1-) 2 side groups and infinite Te n chains. Rietveld X-ray structure refinements and extrinsic defect 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 (~0.2 at 617 K), for which no such contribution was found. The increase in the band offset between the CBM and bands higher in the conduction band with respect to the selenium content is one possible explanation for the absence of multiband effects in the thermoelectric transport properties of BaBiTe 2.9 Se 0.1.

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Concerted Rattling in CsAg₅Te₃ Leading to Ultralow Thermal Conductivity and High Thermoelectric Performance

Cited by 54 publications

References 33 publications

β‐CsCu₅Se₃: A Promising Thermoelectric Material going beyond Photovoltaic Application

β‐CsCu₅Se₃: A Promising Thermoelectric Material going beyond Photovoltaic Application

Polycrystalline SnSe with a thermoelectric figure of merit greater than the single crystal

Resonant Bonding, Multiband Thermoelectric Transport, and Native Defects in n-Type BaBiTe_3–xSe_x (x = 0, 0.05, and 0.1)

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Concerted Rattling in CsAg5Te3 Leading to Ultralow Thermal Conductivity and High Thermoelectric Performance

Cited by 54 publications

References 33 publications

β‐CsCu5Se3: A Promising Thermoelectric Material going beyond Photovoltaic Application

β‐CsCu5Se3: A Promising Thermoelectric Material going beyond Photovoltaic Application

Polycrystalline SnSe with a thermoelectric figure of merit greater than the single crystal

Resonant Bonding, Multiband Thermoelectric Transport, and Native Defects in n-Type BaBiTe3–xSex (x = 0, 0.05, and 0.1)

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Concerted Rattling in CsAg₅Te₃ Leading to Ultralow Thermal Conductivity and High Thermoelectric Performance

β‐CsCu₅Se₃: A Promising Thermoelectric Material going beyond Photovoltaic Application

β‐CsCu₅Se₃: A Promising Thermoelectric Material going beyond Photovoltaic Application

Resonant Bonding, Multiband Thermoelectric Transport, and Native Defects in n-Type BaBiTe_3–xSe_x (x = 0, 0.05, and 0.1)