A strategy for boosting the thermoelectric performance of famatinite Cu<sub>3</sub>SbS<sub>4</sub>

Tanishita, Taiki; Suekuni, Koichiro; Nishiate, Hirotaka; Lee, Chul‐Ho; Ohtaki, Michitaka

doi:10.1039/c9cp06233e

Cited by 33 publications

(27 citation statements)

References 28 publications

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“…It is worth noting that although many Cu‐based compounds have been intensively optimized for thermoelectric applications, [ 34,36–43 ] most of these studies focus on the diamond‐like structures, for example, chalcopyrite, famatinite, and stannite, which only contain the corner‐sharing Cu X 4 tetrahedra and are certainly not ideal thermoelectric materials in terms of κ L based on our analysis (e.g., the κ L of CuFeS 2 , CuFeSe 2 , CuGaTe 2 , Cu 3 SbS 4 , and Cu 2 ZnSnSe 4 at 300 K are 7.8, 6.5, 6.4, 3.5, and 3.2 Wm −1 K −1 , respectively [ 24,52,53 ] ). To illustrate this, in Figure , we compare the M ‐Se bond lengths and 2 nd IFCs of Cu/Se and Ag/Se compounds with chalcopyrite and ZrCuSiAs‐type structures.…”

Section: Resultsmentioning

confidence: 99%

Accelerated Discovery and Design of Ultralow Lattice Thermal Conductivity Materials Using Chemical Bonding Principles

Xia

Lin

et al. 2021

Adv Funct Materials

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Semiconductors with very low lattice thermal conductivities are highly desired for applications relevant to thermal energy conversion and management, such as thermoelectrics and thermal barrier coatings. Although the crystal structure and chemical bonding are known to play vital roles in shaping heat transfer behavior, material design approaches of lowering lattice thermal conductivity using chemical bonding principles are uncommon. In this work, an effective strategy of weakening interatomic interactions and therefore suppressing lattice thermal conductivity based on chemical bonding principles is presented and a high-efficiency approach of discovering low κ L materials by screening the local coordination environments of crystalline compounds is developed. The resulting first-principles calculations uncover 30 hitherto unexplored compounds with (ultra)low lattice thermal conductivities from 13 prototype crystal structures contained in the Inorganic Crystal Structure Database. Furthermore, an approach of rationally designing high-performance thermoelectrics is demonstrated by additionally incorporating cations with stereochemically active lone-pair electrons. These results not only provide atomic-level insights into the physical origin of the low lattice thermal conductivity in a large family of copper/silver-based compounds but also offer an efficient approach to discover and design materials with targeted thermal transport properties.

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Section: Resultsmentioning

confidence: 99%

Accelerated Discovery and Design of Ultralow Lattice Thermal Conductivity Materials Using Chemical Bonding Principles

Xia

Lin

et al. 2021

Adv Funct Materials

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“…The experimental data fell on the theoretical line of m * = 4 m 0 at p ≈ 0.5 × 10 21 cm −3 and m * = 5 m 0 at p ≈ 3 × 10 21 cm −3 , where m 0 is the electron rest mass (Figure 4c). The latter value for the enargite Cu 3 P 1− x Ge x S 4 is higher than the m * of 3–4 m 0 for famatinite Cu 3 Sb 1− x − y Ge x P y S 4 [ 44 ] with a ZB‐derivative structure at the same level of p . The heavy m * probably yielded the high S (∝ m * p −2/3 ) even at a high p level (≈10 21 cm −3 ) for Cu 3 P 1− x Ge x S 4 .…”

Section: Resultsmentioning

confidence: 99%

Enargite Cu₃PS₄: A Cu–S‐Based Thermoelectric Material with a Wurtzite‐Derivative Structure

Tanimoto

Suekuni

Tanishita

et al. 2020

Adv Funct Materials

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(1 of 8)Compound semiconductors derived from ZnS (zincblende and wurtzite) with tetrahedral framework structures have functions for various applications. Examples of such materials include Cu-S-based materials with zincblendederivative structures, which have attracted attention as thermoelectric (TE) materials over the past decade. This study illuminates superior TE performance in polycrystalline samples of enargite Cu 3 P 1−x Ge x S 4 with a wurtzite-derivative structure. The substitution of Ge for P dopes holes into the top of the valence band composed of Cu-3d and S-3p, whereby its multiband characteristic leads to a high TE power factor. Furthermore, a reduction in the grain size to 50-300 nm can effectively decrease phonon mean free paths, leading to low thermal conductivity. These features result in a dimensionless TE figure of merit ZT of 0.5 at 673 K for the x = 0.2 sample. Environmentally benign and low-cost characteristics of the constituent elements of Cu 3 PS 4 , as well as its high-performance thermoelectricity, make it a promising candidate for large-scale TE applications. Furthermore, this finding extends the development field of Cu-S-based TE materials to those with wurtzite-derivative structures.

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“…[27,97] In comparison, the related sphalerite-type tetragonal chalcopyrite CuFeS 2 [72,98] and cubic isocubanite CuFe 2 S 3 [76] exhibit ar elatively high thermal conductivity (Figure 9) that results in ZT values below 0.3 at 673 K. [76] Note that because the Cu/M ratio is below 1, chalcopyrite and isocubanite are ntype materials but the valence band remains mainly composed of Cu 3d and S3 po rbitals.A sf or mohite derivatives, simple doping strategies have been shown to be successful with chalcopyrite, [98] isocubanite, [76] kesterite Cu 2 ZnSnS 4 , [81] stannite Cu 2 FeSnS 4 , [99] and famatinite. [100] Most of the materials used for photovoltaic applications are sphalerite-derivative compounds from group A. Among these widely studied materials,copper tin sulfides (CTS) and kesterite Cu 2 ZnSnS 4 (CZTS) phases are considered very promising due to their efficiencyand being composed of nontoxic, low-cost, and Earth-abundant elements.…”

Section: Structure-property Relationships In Inorganicmentioning

confidence: 99%

Crystal Structure Classification of Copper‐Based Sulfides as a Tool for the Design of Inorganic Functional Materials

et al. 2021

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Research focusing on the interplay between structural features and transport properties of inorganic materials is of paramount importance for the identification, comprehension, and optimisation of functional materials. In this respect, Earth‐abundant copper sulfides have been receiving considerable attention from scientists as the urgency remains to discover and improve the efficiency of sustainable materials for energy applications. This proposed classification of copper sulfides, associated with p‐ and/or d‐block elements, is based on their crystallographic features and an analysis of their transport properties. It provides guidelines to help estimate some properties of new materials (type of main charge carriers, thermal conductivity, transport mechanisms, etc.) from consideration of only their chemical composition and crystal structure. The classification relies primarily on recent studies in the fields of thermoelectricity and photovoltaics as well as on crystal‐structure investigations.

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A strategy for boosting the thermoelectric performance of famatinite Cu₃SbS₄

Abstract: Co-substitution of Ge and P for Sb in Cu3SbS4 famatinite boosted dimensionless thermoelectric figure of merit.

Cited by 33 publications

References 28 publications

Accelerated Discovery and Design of Ultralow Lattice Thermal Conductivity Materials Using Chemical Bonding Principles

Accelerated Discovery and Design of Ultralow Lattice Thermal Conductivity Materials Using Chemical Bonding Principles

Enargite Cu₃PS₄: A Cu–S‐Based Thermoelectric Material with a Wurtzite‐Derivative Structure

Crystal Structure Classification of Copper‐Based Sulfides as a Tool for the Design of Inorganic Functional Materials

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A strategy for boosting the thermoelectric performance of famatinite Cu3SbS4

Abstract: Co-substitution of Ge and P for Sb in Cu3SbS4 famatinite boosted dimensionless thermoelectric figure of merit.

Cited by 33 publications

References 28 publications

Accelerated Discovery and Design of Ultralow Lattice Thermal Conductivity Materials Using Chemical Bonding Principles

Accelerated Discovery and Design of Ultralow Lattice Thermal Conductivity Materials Using Chemical Bonding Principles

Enargite Cu3PS4: A Cu–S‐Based Thermoelectric Material with a Wurtzite‐Derivative Structure

Crystal Structure Classification of Copper‐Based Sulfides as a Tool for the Design of Inorganic Functional Materials

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A strategy for boosting the thermoelectric performance of famatinite Cu₃SbS₄

Enargite Cu₃PS₄: A Cu–S‐Based Thermoelectric Material with a Wurtzite‐Derivative Structure