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As an earth‐abundant, environment‐friendly, and cost‐effective material, tetrahedrite Cu12Sb4S13 has attracted much attention in thermoelectrics (TEs). However, the TE performance of the pristine Cu12Sb4S13 (CSS) is mediocre, thereby much improvement is required. In this work, both the electronic and phonon transports of the CSS are engineered using Ga2Te3 as a dopant. In the results, it is indicated that dual substitutions of Ga for Cu and Te for Sb not only cause the enhancement of power factor via electronic band structure tuning, but also leads to a drop in both the electronic and lattice thermal conductivities. As a result, the total thermal conductivity (κ) decreases to 0.98 W m−1 K−1 at 770 K, which is about 58% that of the pristine CSS, thus improving the TE performance with the highest dimensionless figure of merit value increasing to 0.95 for (Cu12Sb4S13)0.9(Ga2Te3)0.1 at 773 K, 1.9 times that of the pristine CSS (≈0.5 at 770 K). [ABSTRACT FROM AUTHOR]

The carrier transport mechanism in most thermoelectric semiconductors is governed by conventional band transport, however, there is an exception in ternary Cu2SnSe4 (CTS) or its based counterparts in which the transport mechanism is dominated by a small polaron hoping model. The sluggish movement of the small polaron greatly suppresses the mobility of the carrier due to the strong coupling of the electron with the phonon, therefore, a proper decoupling is highly necessary. To achieve this goal, herein, InSe bonds are created by incorporating some indium into the cation vacancy in CTS, which effectively balances the transports between electron and phonon. As a consequence, both the electrical property (σ) and thermal conductivity (κ) are optimized in the sample Cu2Sn1−xInxSe4 (x = 0.1), and its thermoelectric performance improves with the highest figure of merit (ZT) of 0.5. This value is ≈52% higher than that of the pristine CTS, proving that incorporation of In in the cation vacancy in CTS is an alternative way to balance the transports between electron and phonon. [ABSTRACT FROM AUTHOR]

AgBiSe2 is a promising thermoelectric (TE) candidate because of its intrinsically low thermal conductivity (κ = 0.4–0.5 W K−1 m−1 at ∼770 K) and optimal n-type carrier concentration (5.85 × 1018 cm−3 at 300 K). However, its TE figure of merit (ZT) is still low (0.3 at ∼770 K). Therefore, it is necessary to further improve its ZT. In this work, the solid solutions (AgBiSe2)1−x(Ag2Te)x (x = 0–0.125) have been designed through simple alloying Ag2Te inspired by the entropy engineering concept, and the TE performance has been further regulated. The analyses show that the exothermic effects related to α/β and β/γ phase transitions weaken, and the transition temperature of β/γ decreases as the Ag2Te content increases, which indicates the stabilization of the cubic γ-phase at high temperatures. Aside from that, the power factor (PF) enhances from 2.91 μW/cm K2 (x = 0) to 3.49 μW/cm K2 (x = 0.075), and at the same time, the lattice thermal conductivity reduces from 0.3 W K−1 m−1 to 0.1 W K−1 m−1 at ∼760 K. This directly improves the TE performance with the highest ZT value of 1.0, which is almost double that of the pristine AgBiSe2. The result suggests that the entropy engineering is a very effective screening method in thermoelectrics. [ABSTRACT FROM AUTHOR]

The rational synthesis of high‐performance thermoelectric (TE) materials guided by theoretical design is still in its infancy. Here by computationally exploiting the possibilities of materials' dopability and hence the electron–phonon transport/scattering, a new defective compound, AgGaTe2, with simultaneous Ag deficiency and isoelectronic substitution of In on Ga‐site (InGa) is predicted, and its high performance is then confirmed via experiments. Using density functional theory and density functional perturbation theory calculations, it is identified that controlled defects viz. Ag vacancy and In substitution in AgGaTe2 system can lead to extremely low lattice thermal conductivity (κL) of around 0.13 WK−1 m−1 at 850 K. This ultralow κL results from both the Ag vacancy that serves as a better rattler and the extra phonon scattering due to the defect induced internal lattice distortion (ψ). The synthesized compounds Ag0.85Ga1−xInxTe2 (x = 0–0.3) indeed achieve the extremely low κL (0.08 WK−1 m−1 for x = 0.15). As a result, the highest TE figure of merit (ZT) of 1.44 is obtained, which is the highest recorded value for silver‐based ternary chalcopyrite semiconductors to date. [ABSTRACT FROM AUTHOR]

AgInTe2 compound has not received enough recognition in thermoelectrics, possibly due to the fact that the presence of Te vacancy (VTe) and antisite defect of In at Ag site (InAg) degrades its electrical conductivity. In this work, we prepared the Ag1-xInTe2 compounds with substoichiometric amounts of Ag and observed an ultralow lattice thermal conductivity (κL = 0.1 Wm−1K−1) for the sample at x = 0.15 and 814 K. This leads to more than 2-fold enhancement in the ZT value (ZT = 0.62) compared to the pristine AgInTe2. In addition, we have traced the origin of the untralow κL using the Callaway model. The results attained in this work suggest that the engineering of the silver vacancy (VAg) concentration is still an effective way to manipulate the thermoelectric performance of AgInTe2, realized by the increased point defects and modified crystal structure distortion as the VAg concentration increases. [ABSTRACT FROM AUTHOR]

In this paper we reported the thermoelectric (TE) properties in nanostructured homologous series alloys GamSbnTe1.5(m+n) over the temperature range of 318–482 K and observed the maximum TE figure of merit (ZT) value of 0.98 for the alloy with m:n=1:10 at 482 K, which is approximately 0.24 higher than that of undoped Sb2Te3 at the corresponding temperature. This improvement is mainly attributed to the substantial reduction in lattice thermal conductivity due to the phonon scattering caused partly by the nanograins (<30 nm) and amorphous structure conceived in the matrix and partly by the lattice distortion resulted from an occupation of some Ga atoms in the Sb sites and a certain amount of Ga2Te3 precipitation. If in comparison with the TE properties for Ga directly doped Bi–Sb–Te solid solutions, we conclude that these Bi-free nanostructured homologous series alloys GamSbnTe1.5(m+n) with proper compositions are of great potentiality for the improvement of TE performance. [ABSTRACT FROM AUTHOR]

In this paper we reported the thermoelectric (TE) properties in nanostructured homologous series alloys GamSbnTe1.5(m+n) over the temperature range of 318–482 K and observed the maximum TE figure of merit (ZT) value of 0.98 for the alloy with m:n=1:10 at 482 K, which is approximately 0.24 higher than that of undoped Sb2Te3 at the corresponding temperature. This improvement is mainly attributed to the substantial reduction in lattice thermal conductivity due to the phonon scattering caused partly by the nanograins (<30 nm) and amorphous structure conceived in the matrix and partly by the lattice distortion resulted from an occupation of some Ga atoms in the Sb sites and a certain amount of Ga2Te3 precipitation. If in comparison with the TE properties for Ga directly doped Bi–Sb–Te solid solutions, we conclude that these Bi-free nanostructured homologous series alloys GamSbnTe1.5(m+n) with proper compositions are of great potentiality for the improvement of TE performance. [ABSTRACT FROM AUTHOR]

Here, we used two elements Cu and Sb as the substitutes for Te in Ga2Te3 and observed a giant enhancement in thermoelectric figure of merit (ZT). This potential substituted Ga2Cu0.05SbxTe2.95-x (x = 0.2) gives the maximum ZT value of 0.5 at 700 K, more than 3 times as high as that of intrinsic Ga2Te3. The enhancement in ZT is attributed to the significantly reduced thermal conductivity caused mainly by the presence of Cu at Ga vacancy planes, and remarkably improved electrical conductivity by the occupation of Sb at Te sites, which increases the carrier concentration and conserves the high mobility. [ABSTRACT FROM AUTHOR]

Most ternary Cu‐In‐Te chalcogenides have large bandgaps and high Seebeck coefficients, hence they have received much attention in the thermoelectric (TE) community. However, it is still challenging to reduce their thermal conductivities while sustaining their electrical properties; therefore, much work needs to be done. The phonon and electronic properties in ternary CuInTe2‐based chalcogenides CuIn1−xGaxTe2:yInTe (x = 0–0.3) with in situ formed nanoscale phase InTe precipitated in the grain boundaries is synergistically regulated. This regulation reduces the lattice thermal conductivity by a factor of ≈2 compared to pristine CuInTe2, due to phonon–phonon interaction and point defect scatterings introduced in the main phase at high temperatures for samples at x ≤ 0.2, combined with the phonon blocking effect from InTe at low and middle temperatures. At the same time, the power factor enhances by 73%. As a result, the TE performance improves significantly with a peak figure of merit value of 1.22 at ≈850 K. [ABSTRACT FROM AUTHOR]

The ZT value is increased to ~1.05 at 723 K owing to the significant enhancement of the power factor and reduction in lattice thermal conductivity, making the ZT value of Ag 8 Ge 0.9 Sn 0.1 Se 6 stands among the highest in the Ag 8 GeSe 6 system at present. [Display omitted] • The carrier concentration and power factor are greatly improved upon Sn incorporation. • The lattice thermal conductivity decreases simultaneously. • The ZT value of Ag 8 Ge 0.9 Sn 0.1 Se 6 is increased to ~1.05. Argyrodite compound Ag 8 GeSe 6 (AGS) as one of the superionic conductors possesses unique crystal structures: the rigid anionic framework [GeSe 4 ]4- and mobile cation (Ag). Hence its lattice thermal conductivity is rather low due to the action of the mobile cation (Ag). However, this compound has neither high carrier concentration (0.15 × 1016 cm−3 at 300 K and 0.61 × 1016 cm−3 at 370 K) nor high thermoelectric performance (the figure of the merit (ZT) of<0.4). So in this work, we enhance the carrier concentration by more than one order of magnitude at 373 K through the band structure engineering via the substitution of Sn for Ge. In the mean time, the lattice thermal conductivity (κ L) reduces from 0.26 W/mK to 0.16 W/mK at 750 K. As a consequence, the ZT value of Ag 8 Ge 0.9 Sn 0.1 Se 6 is boosted to ~ 1.05. This value is about 2.8 times that of the pristine AGS (0.38 at 750 K) and stands among the highest in this family so far. The above results confirm that the isoelectronic substitution of Sn for Ge in the anionic framework of AGS is an effective way to realize its high TE performance. [ABSTRACT FROM AUTHOR]