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论文类型：期刊论文

发表时间：2012-10-01

发表刊物：International Forum on Functional Materials (IFFM) / 2nd Symposium on Advances in Functional Materials (AFM)

收录刊物：SCIE、EI、CPCI-S、Scopus

卷号：47

期号：10,SI

页面范围：2902-2905

ISSN号：0025-5408

关键字：Alloys; Oxides; Semiconductors; Elastic properties; Optical properties

摘要：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.