Electronic, optical, thermodynamic and thermoelectric properties of LiCu3Bi5 compound under strain effect.

In this work, we investigate the effects of biaxial and uniaxial tensile strains on the electronic, optical, thermodynamic, and thermoelectric properties of the LiCu3Bi5 the first-principles density-functional theory. The electronic band structures indicate that this compound is a metal. The thermodynamic analysis of the Debye temperature data shows that increasing the dilatation strain can increase the mechanical and thermal stability of LiCu3Bi5. As soon as the temperature exceeds 300 K, the Dulong-Petit limit is reached, and the volume heat capacity virtually remains constant. According to optical characteristics like dielectric functions, absorption coefficients, and electron loss functions, this material has outstanding absorption capacity in the visible region. The highest value of the figure of merit in the absence of any strain along the c direction reaches its maximum at the value 0.06 indicating that this material could be a potential candidate for thermoelectric device applications. [ABSTRACT FROM AUTHOR]