First-principle study of optical properties of (N, Ga) codoped ZnO
- 作者：Fang-wei Xie ; xiefangwei@ujs.edu.cn ; Ping Yang ; Pei Li ; Li-qiang Zhang
- 关键词：(N ; Ga) codoped ; Electronic structure ; Optical properties ; First-principle
- 刊名：Optics Communications
- 出版年：2012
- 期刊代码：50_00304018
- 类别：ph
- 出版时间：15 May, 2012
- 卷：285
- 期：10-11
- 页码：2660-2664
- 文件大小：1369 K
摘要
To analyze the electronic structure and optical properties of (N, Ga) codoped ZnO, the parameters such as band structure, density of states, dielectric constant, absorption and reflection spectra of pure ZnO, N-Ga and 2N-Ga codoped ZnO were calculated by using first-principle method based on DFT (Density Functional Theory). The results demonstrated that the band gap of (N, Ga) codoped ZnO narrows, and 2N-Ga codoping can obtain a high-quality and more stable p-type ZnO. Compared with pure ZnO, the real and imaginary part of dielectric function of (N, Ga) codoped ZnO move toward a lower energy side; in ultraviolet region, the absorption spectrum reduces greatly, and the blue shift of reflectivity spectrum is observed; while in infrared region, the reflectivity spectrum of 2N-Ga codoped ZnO is twice that of pure ZnO or N-Ga codoped ZnO. The results provided certain theoretical reference for the study of ZnO-based transparent conductive thin films.