Electronegativity calculation of bulk modulus and band gap of ternary ZnO-based alloys
发表时间：2019-03-11
点击次数：
- 论文类型：
- 期刊论文
- 第一作者：
- Li, Keyan
- 通讯作者：
- Xue, DF (reprint author), Chinese Acad Sci, Changchun Inst Appl Chem, State Key Lab Rare Earth Resource Utilizat, Changchun 130022, Peoples R China.
- 合写作者：
- Kang, Congying,Xue, Dongfeng
- 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
- 文献类型：
- J
- 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.
- 是否译文：
- 否
