Structural, elastic, electronic and optical properties of bi-alkali antimonides

The structural parameters, elastic constants, electronic and optical properties of the bi-alkali antimonides (Na2KSb, Na2RbSb, Na2CsSb, K2RbSb, K2CsSb and Rb2CsSb) were calculated using state-of-the-art density functional theory. Different exchange-correlation potentials were adopted to predict the physical properties of these compounds. The calculated structural parameters are found in good agreement with the available experimental and theoretical results. All the compounds are mechanically stable. The compounds Na2KSb, K2RbSb, K2CsSb and Rb2CsSb have direct bandgaps, in which chemical bonding among the cations and anions is mainly ionic. Furthermore, the optical properties of these compounds are described in detail in terms of the dielectric function, refractive index, reflectivity, optical conductivity and absorption coefficient.