The Electronic and Optical Properties of Au Doped Single-Layer Phosphorene |
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Authors: | Ziqing Zhu Changpeng Chen Jiayi Liu Lu Han |
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Institution: | 1.School of Science,Wuhan University of Technology,Wuhan,P.R. China;2.Material Science and Chemistry Engineering College,China University of Geosciences,Wuhan,P.R. China;3.Research Center for Materials Genome Engineering,Wuhan University of Technology,Wuhan,P.R. China |
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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. |
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