Monolayer Phosphorene–Metal Contacts

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• 作者：Yuanyuan Pan ; Yangyang Wang ; Meng Ye ; Ruge Quhe ; Hongxia Zhong ; Zhigang Song ; Xiyou Peng ; Dapeng Yu ; Jinbo Yang ; Junjie Shi ; Jing Lu
• 刊名：Chemistry of Materials
• 出版年：2016
• 出版时间：April 12, 2016
• 年：2016
• 卷：28
• 期：7
• 页码：2100-2109
• 全文大小：830K
• 年卷期：0
• ISSN：1520-5002

文摘

Recently, phosphorene electronic and optoelectronic prototype devices have been fabricated with various metal electrodes. We systematically explore for the first time the contact properties of monolayer (ML) phosphorene with a series of commonly used metals in a transistor by using both ab initio electronic structure calculations and more reliable quantum transport simulations. ML phosphorene undergoes a metallization under the checked metals, and the metallized ML phosphorenes have an unnegligible coupling with channel ML phosphorene. ML phosphorene forms an n-type Schottky contact with Au, Cu, Cr, Al, and Ag electrodes and a p-type Schottky contact with Ti, Ni, and Pd electrodes upon inclusion of such a coupling. The calculated Schottky barrier heights are in good agreement with the available experimental data with Ni and Ti as electrodes. Our findings not only provide an insight into the ML phosphorene–metal interfaces but also help in ML phosphorene based device design.