First-principles calculation of some mechanical and thermo-physical properties of kesterite-type Cu2ZnSnSe4

We present a study of some mechanical and thermo-physical properties of kesterite-type Cu2ZnSnSe4 compounds by means of density functional theory-based calculation. The elastic constants of kesterite-type Cu2ZnSnSe4 have been calculated. The bonding strength along the [100] and [010] directions is the same as that along the [001] direction and the shear elastic properties of the (001) plane are anisotropic for kesterite-type Cu2ZnSnSe4. The high B/G ratio shows that the kesterite-type Cu2ZnSnSe4 compound is prone to ductile behavior. Using the Debye model, relationships among volumes, heat capacity, thermal expansion coefficients, entropy, vibrational energy, internal energy, Gibbs energy and temperature at various pressures have also been predicted in this work. The present results are useful for the design of novel materials based on the kesterite-type Cu2ZnSnSe4 compounds and could be used to stimulate future experimental and theoretical work.