Al-Doped ZnO Monolayer as a Promising Transparent Electrode Material: A First-Principles Study

Mingyang Wu; Dan Sun; Changlong Tan; Xiaohua Tian; Yuewu Huang

doi:10.3390/ma10040359

Al-Doped ZnO Monolayer as a Promising Transparent Electrode Material: A First-Principles Study

Materials (Basel). 2017 Mar 29;10(4):359. doi: 10.3390/ma10040359.

Authors

Mingyang Wu¹, Dan Sun², Changlong Tan³, Xiaohua Tian⁴, Yuewu Huang⁵

Affiliations

¹ School of Mechanical Engineering, Harbin University of Science and Technology, Harbin 150080, China. mingywuhrbust@gmail.com.
² College of Applied Science, Harbin University of Science and Technology, Harbin 150080, China. wyysundan@gmail.com.
³ College of Applied Science, Harbin University of Science and Technology, Harbin 150080, China. changlongtan@hrbust.edu.cn.
⁴ College of Applied Science, Harbin University of Science and Technology, Harbin 150080, China. xiaohuatian@hrbust.edu.cn.
⁵ School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China. wuyuehuang@gmail.com.

Abstract

Al-doped ZnO has attracted much attention as a transparent electrode. The graphene-like ZnO monolayer as a two-dimensional nanostructure material shows exceptional properties compared to bulk ZnO. Here, through first-principle calculations, we found that the transparency in the visible light region of Al-doped ZnO monolayer is significantly enhanced compared to the bulk counterpart. In particular, the 12.5 at% Al-doped ZnO monolayer exhibits the highest visible transmittance of above 99%. Further, the electrical conductivity of the ZnO monolayer is enhanced as a result of Al doping, which also occurred in the bulk system. Our results suggest that Al-doped ZnO monolayer is a promising transparent conducting electrode for nanoscale optoelectronic device applications.

Keywords: ZnO monolayer; electrical conductivity; optical property; transparent electrode.