The thermoelectric properties of MgCuP were studied through experiments and first principles calculations.Experi-mental studies imply that at～600(～773)K,the Seebeck coefficient S is 165(144)μV/K,electrical conductivity σreaches 4.5 x 104(6.9 x 104)S/m,and thus the power factor is as high as 1200(1430)μW/(m·K2),which is much better than that of typical thermoelectric material such as SnSe(PF=1000 μW(m·K2)).Theoretical calculations indicate that the bandgap of MgCuP is 0.51 eV,and heavy and light bands overlap in valence band and two energy valleys appear degeneracy in conduction band.Theo-retical and experimental results reveal that MgCuP is an ideal thermoelectric material,and its high Seebeck coefficients,conduc-tivities,and power factor are derived from the appropriate bandgap and valence/conduction band degeneracy or overlapping.
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