Structural, mechanical, electronic, optical properties and effective masses of CuMO2 (M = Sc, Y, La) compounds: First-principles calculations

• CuMIIIBO2 (MIIIB = Sc, Y, La) compounds have been investigated by a DFT method.
• CuMIIIBO2 compounds have the low resistance to shape change.
• CuScO2 is a good p-type TCO and CuLaO2 is a good candidate as photoelectrode.

The structural, elastic, mechanical, electronic, optical properties and effective masses of CuMIIIBO2 (MIIIB = Sc, Y, La) compounds have been investigated by the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory under local density approximation. The equilibrium structural parameters are in good agreement with previous experimental and theoretical data. To our knowledge, there are no available data of elastic constants for comparison. The bulk, shear and Young's modulus, ratio of B/G, Poisson's ratio and Lamé's constants of CuMIIIBO2 have been studied. The electronic structures of CuMIIIBO2 are consistent with other calculations. The population analysis, charge densities and effective masses have been shown and analyzed. The imaginary and real parts of the dielectric function, refractive index and extinction coefficient of CuMIIIBO2 are calculated. The interband transitions to absorption of CuMIIIBO2 have been analyzed.

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