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We synthesized the solid solutions CuGa1-xInxTe2 (x = 0-1.0) by isoelectronic substitution of element In (Ga) for Ga(In) in the CuMTe2 (M = Ga, In) lattices and examined their thermoelectric properties. The structure upon substitution provides much high Seebeck coefficient (α), relatively low thermal (κ), and electrical conductivity (σ). AT 701 K, the α, σ, and κ are 283.15 µV K-1, 1.15 × 104 Ω-1 m-1, and 0.71 W m-1 K-1, respectively, for CuGa0.36In0.64Te2, which give the figure of merit (ZT) of 0.91, about two times those of the mother compounds CuGaTe2 and CuInTe2. This material holds great application perspectives at intermediate temperatures. [ABSTRACT FROM AUTHOR]

Here, we present the manipulation of the crystal structure defects: an alternative route to reduce the lattice thermal conductivity (κL) on an atomic scale and improve the thermoelectric performance of CuGaTe2. This semiconductor with defects, represented by anion position displacement (u) and tetragonal deformation (η), generally gives low κL values when u and η distinctly deviate from 0.25 and 1 in the ideal zinc-blende structure, respectively. However, this semiconductor will show high Seebeck coefficients and low electrical conductivities when u and η are close to 0.25 and 1, respectively, due to the electrical inactivity caused by an attractive interaction between donor-acceptor defect pairs (GaCu2+ + 2VCu-). [ABSTRACT FROM AUTHOR]