Electronegativity calculation of bulk modulus and band gap of ternary ZnO-based alloys

In this work, the bulk moduli and band gaps of MxZn1-xO (M = Be, Mg, Ca, Cd) alloys in the whole composition range were quantitatively calculated by using the electronegativity-related models for bulk modulus and band gap, respectively. We found that the change trends of bulk modulus and band gap with an increase of M concentration x are same for BexZn1-xO and CdxZn1-xO, while the change trends are reverse for MgxZn1-xO and CaxZn1-xO. It was revealed that the bulk modulus is related to the valence electron density of atoms whereas the band gap is strongly influenced by the detailed chemical bonding behaviors of constituent atoms. The current work provides us a useful guide to compositionally design advanced alloy materials with both good mechanical and optoelectronic properties. (C) 2012 Elsevier Ltd. All rights reserved.