Title: First-principle investigation of electronic structure and optical properties of In-doped wurtzite ZnO

Authors: Pei Li, Xiaoliang Wang, Huan Wang, Xifu Song, Tao Xi, Xingang Yu, Ping Yang

Addresses: Laboratory of Materials and Micro-Structural Integrity, School of Mechanical Engineering, Jiangsu University, Zhenjiang, 212013, China. ' Laboratory of Materials and Micro-Structural Integrity, School of Mechanical Engineering, Jiangsu University, Zhenjiang, 212013, China. ' Laboratory of Materials and Micro-Structural Integrity, School of Mechanical Engineering, Jiangsu University, Zhenjiang, 212013, China. ' Laboratory of Advanced Design, Manufacturing and Reliability for MEMS/NEMS/ODES, School of Mechanical Engineering, Jiangsu University, Zhenjiang, 212013, China. ' Laboratory of Advanced Design, Manufacturing and Reliability for MEMS/NEMS/ODES, School of Mechanical Engineering, Jiangsu University, Zhenjiang, 212013, China. ' Laboratory of Advanced Design, Manufacturing and Reliability for MEMS/NEMS/ODES, School of Mechanical Engineering, Jiangsu University, Zhenjiang, 212013, China. ' Laboratory of Advanced Design, Manufacturing and Reliability for MEMS/NEMS/ODES, School of Mechanical Engineering, Jiangsu University, Zhenjiang, 212013, China

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.

Keywords: density functional theory; DFT; electronic structure; optical properties; In-doped ZnO; zinc oxide; transparent conductive materials; wurtzite.

DOI: 10.1504/IJMSI.2011.041938

International Journal of Materials and Structural Integrity, 2011 Vol.5 No.2/3, pp.262 - 272

Published online: 27 Nov 2014 *

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