First-principle investigation of electronic structure and optical properties of In-doped wurtzite ZnO
by Pei Li, Xiaoliang Wang, Huan Wang, Xifu Song, Tao Xi, Xingang Yu, Ping Yang
International Journal of Materials and Structural Integrity (IJMSI), Vol. 5, No. 2/3, 2011

Abstract: The electronic structure and optical properties of pure ZnO and 12.5% In-doped Zn_0.875In_0.125O are calculated by first-principle method based on density functional theory (DFT). The results reveal that the lattice constants of ZnO cell become larger but the band gap narrows. Moreover, the absorption of ultraviolet-visible light is enhanced and an absorption peak appears in the near infrared region. The results show that the imaginary part of dielectric function of Zn_0.875In_0.125O has the increasing trend compared with pure ZnO. It builds the theoretical basis for the design and practical application of ZnO-based transparent conductive material.

Online publication date: Thu, 27-Nov-2014

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