Theoretical Studies on Bond Properties and Hardness of ABC2 (a = Zn, Cd, Cu, Ag; B = Si, Ge, Sn; C = P, As, S, Se, Te) Semiconductor with Chalcopyrites Structure

The chemical bond parameters of II-IV-V₂ and I-III-VI₂ compounds have calculated using the chemical bond theory of complex crystals. Their hardnesses have been predicted by the chemical bond definition of hardness. The calculated results are in agreement with their experimental values. The calculation of hardness indicates that all of compounds possess good mechanical properties.