Surface Charge Transfer Doping of Monolayer Phosphorene via Molecular Adsorption

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• 作者：Yuanyuan He ; Feifei Xia ; Zhibin Shao ; Jianwei Zhao ; Jiansheng Jie
• 刊名：The Journal of Physical Chemistry Letters
• 出版年：2015
• 出版时间：December 3, 2015
• 年：2015
• 卷：6
• 期：23
• 页码：4701-4710
• 全文大小：561K
• ISSN：1948-7185

文摘

Monolayer phosphorene has attracted much attention owing to its extraordinary electronic, optical, and structural properties. Rationally tuning the electrical transport characteristics of monolayer phosphorene is essential to its applications in electronic and optoelectronic devices. Herein, we study the electronic transport behaviors of monolayer phosphorene with surface charge transfer doping of electrophilic molecules, including 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ), NO₂, and MoO₃, using density functional theory combined with the nonequilibrium Green鈥檚 function formalism. F4TCNQ shows optimal performance in enhancing the p-type conductance of monolayer phosphorene. Static electronic properties indicate that the enhancement is originated from the charge transfer between adsorbed molecule and phosphorene layer. Dynamic transport behaviors demonstrate that additional channels for hole transport in host monolayer phosphorene were generated upon the adsorption of molecule. Our work unveils the great potential of surface charge transfer doping in tuning the electronic properties of monolayer phosphorene and is of significance to its application in high-performance devices.