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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]

In this work we have observed a remarkable improvement in the thermoelectric (TE) performance of In6- xSn xSe7 ( ZT = ∼0.28 at x = 0.1, 833 K) compared to that of pristine In6Se7 ( ZT = 0.015 at 640 K). This improvement is mainly attributed to the creation of active donor defects SnIn3+ as Sn(4+) is energetically favorable to In+ sites. Although Sn (2+), which generates a defect SnIn− as an acceptor when it is incorporated into the In3+ sites, has a negative effect on the transport properties, the counter effect from Sn(4+) and Sn(2+) suggests that In6Se7-based alloys are prospectively good thermoelectric candidates if their chemical compositions are well optimized. [ABSTRACT FROM AUTHOR]

Mg 2- x Zn x Si 0.99 Sb 0.01 (0≤ x ≤0.1) solid solutions were prepared by a B 2 O 3 flux method combined with a spark plasma sintering (SPS) technique. The electrical conductivity, Seebeck coefficient and thermal conductivity were measured as a function of temperature from 300 K to 780 K. It is found that the lattice thermal conductivity reduces with Zn content increasing; however, the electrical conductivity first decreases and then increases. The underlying mechanism was discussed. Results show that among the samples, the maximum PF (power factor) of 1.76 mW·m −1 ·K −2 at x =0.075 is obtained at 780 K, about 18% higher than that of Mg 2 Si 0.99 Sb 0.01 . The lowest lattice thermal conductivity of 2.86 W·m −1 ·K −1 is obtained at 770 K for the x =0.1 sample. As a result, a maximum dimensionless figure of merit of 0.37 is obtained for Mg 1.9 Zn 0.1 Si 0.99 Sb 0.01 at 780 K. [ABSTRACT FROM AUTHOR]

We present two series of Cu2Ga4Te7-based compounds with Zn substituting for Cu (Cu-poor) and Ga (Ga-poor), and have observed enhanced thermoelectric performance. Generally, the Seebeck coefficient ( α) and lattice thermal conductivity ( κL) increase and electrical conductivity ( σ) decreases with the Zn content increasing. The variation in electrical properties might be mainly due to the formation of antisite defects ( [ABSTRACT FROM AUTHOR]

N-type Mg2Si0.59 − xSn0.41Sb x (0 ≤ x ≤ 0.01) solid solutions were prepared by melting elemental metals in sealed tantalum tubes followed by hot pressing. The electrical conductivity, Seebeck coefficient, and thermal conductivity have been measured as a function of temperature from 300 to 770 K. The electron effective mass and electron concentration increase with increasing Sb doping amount. The Sb doping enhances the concentration of Mg vacancies, which reduces the electron concentration. The maximum dimensionless figure of merit is 0.68 at 693 K for the x = 0.005 sample. [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]

Cu3SnS4 chalcogenide as a low‐cost, earth abundant thermoelectric material has recently attracted much attention. However, its Seebeck coefficient is rather low due to its metallic‐like behavior; therefore, substantial work is required to enhance its thermoelectric (TE) properties. In this work, an alternative method is proposed, that is, a regulation of the crystal structure through alloying with Cu3SbSe3. This regulation is realized by the incorporation of Sb and Se in the Cu3SnS4 host frame with an addition of Cu3SbSe3, thus altering the bond lengths (CuS and SnS) and bond angles (SCuS and SSnS), and leading to widening of the bandgap and the convergence of top valence bands. At the same time, the lattice thermal conductivity reduces by ≈50% at high temperatures, mainly triggered by the crystal structure distortion and introduced point defects. The approach of crystal structure regulation may help design the properties of other ternary CuSn(Sb)S(Se) compounds for TE applications. [ABSTRACT FROM AUTHOR]

As a potential thermoelectric (TE) material, the high lattice thermal conductivity and relatively low weighted mobility severely limit TE property optimization of InSb binary compound. In this paper, we substituted In of InSb with Ga and systematically investigated the effect of Ga alloying on the Seebeck coefficient, electrical conductivity and lattice thermal conductivity of InSb between 300 K and 770 K. We found that Ga alloying simultaneously reduced the lattice thermal conductivity and optimized the weighted mobility of InSb. The lattice thermal conductivity has been analyzed using Abeles model to gain more insight on the roles of Ga in In 1- x Ga x Sb( x  = 0, 0.1, 0.15, 0.2) solid solution. The synergetic effect of Ga alloying on the electron and phonon transport leads to a marked enhancement in TE potential of InSb. The dimensionless figures of merit of InSb and In 0.8 Ga 0.2 Sb reach, respectively, 0.54 and 0.52 at 770 K. [ABSTRACT FROM AUTHOR]