The Electronic and Optical Properties of Au Doped Single-Layer Phosphorene


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Abstract

The electronic properties and optical properties of single and double Au-doped phosphorene have been comparatively investigated using the first-principles plane-wave pseudopotential method based on density functional theory. The decrease from direct band gap 0.78 eV to indirect band gap 0.22 and 0.11 eV are observed in the single and double Au-doped phosphorene, respectively. The red shifts of absorbing edge occur in both doped systems, which consequently enhance the absorbing of infrared light in phosphorene. Band gap engineering can, therefore, be used to directly tune the optical absorption of phosphorene system by substitutional Au doping.

About the authors

Ziqing Zhu

School of Science

Email: tiancaiilu@qq.com
China, Wuhan, 430070

Changpeng Chen

School of Science; Material Science and Chemistry Engineering College; Research Center for Materials Genome Engineering

Author for correspondence.
Email: tiancaiilu@qq.com
China, Wuhan, 430070; Wuhan, 430074; Wuhan

Jiayi Liu

School of Science

Email: tiancaiilu@qq.com
China, Wuhan, 430070

Lu Han

School of Science

Email: tiancaiilu@qq.com
China, Wuhan, 430070

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