He Yuanyuan, Xia Feifei, Shao Zhibin, Zhao Jianwei, Jie Jiansheng
Institute of Functional Nano & Soft Materials (FUNSOM), Collaborative Innovation Center of Suzhou Nano Science and Technology (NANO-CIC), Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University , Suzhou 215123, Jiangsu, P. R. China.
Key Laboratory of Analytical Chemistry for Life Science, School of Chemistry and Chemical Engineering, Nanjing University , Nanjing 21008, Jiangsu, P. R. China.
J Phys Chem Lett. 2015 Dec 3;6(23):4701-10. doi: 10.1021/acs.jpclett.5b01920. Epub 2015 Nov 13.
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's 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.
单层磷烯因其优异的电学、光学和结构性质而备受关注。合理调控单层磷烯的电输运特性对其在电子和光电器件中的应用至关重要。在此，我们使用密度泛函理论结合非平衡格林函数形式，研究了亲电分子（包括2,3,5,6-四氟-7,7,8,8-四氰基对苯二醌二甲烷（F4TCNQ）、NO2和MoO3）对单层磷烯进行表面电荷转移掺杂时的电子输运行为。F4TCNQ在增强单层磷烯的p型电导方面表现出最佳性能。静态电子性质表明，这种增强源于吸附分子与磷烯层之间的电荷转移。动态输运行为表明，分子吸附后在主体单层磷烯中产生了额外的空穴传输通道。我们的工作揭示了表面电荷转移掺杂在调控单层磷烯电子性质方面的巨大潜力，对其在高性能器件中的应用具有重要意义。
