First-principles study of optical properties in Ca-doped ZnO alloys

• Authors: Li-Na Bai , Jian-She Lian , Wei-Tao Zheng , Qing Jiang
• Languages of publication: EN

Abstracts

EN

Various electronic and optical properties of Zn1−x
CaxO ternary alloys of wurtzite structure are calculated using a first-principles approach based on the framework of the generalized gradient approximation to density-functional theory. In particular, on-site Coulomb interactions are introduced, which can reasonably well predict the electronic properties and band gaps of the Zn1−x
CaxO (0≤x≤0.25) system. The imaginary part of the calculated dielectric function indicates that the optical transition between O 2p states in the valence band and Zn 4s states in the conduction band shifts to the high-energy range as the Ca concentration increases. The calculated band gap shows a significant increase with increasing Ca concentration. Therefore, Zn1−x
CaxO ternary alloys may be a potential candidate alloy for optoelectronic materials, and especially for light-emitters and detectors.

Keywords

EN

Zn1−x CaxO ternary alloys; first principles; optical properties

• Publisher: De Gruyter Open
• Journal: Open Physics
• Year: 2012
• Volume: 10
• Issue: 5
• Pages: 1144-1149

Dates

published

1 - 10 - 2012

online

21 - 11 - 2012

Contributors

author

Li-Na Bai

author

Jian-She Lian

• The Key Laboratory of Automobile Materials, Ministry of Education, College of Materials Science and Engineering, Jilin University, Changchun, 130025, China

author

Wei-Tao Zheng

• The Key Laboratory of Automobile Materials, Ministry of Education, College of Materials Science and Engineering, Jilin University, Changchun, 130025, China

author

Qing Jiang

• The Key Laboratory of Automobile Materials, Ministry of Education, College of Materials Science and Engineering, Jilin University, Changchun, 130025, China

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Identifiers

DOI

10.2478/s11534-012-0099-7