title: Surface Charge Transfer Doping of Monolayer Phosphorene via Molecular Adsorption.
abstract: 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.
authors.affiliation: 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.
authors.forename: Yuanyuan
authors.initials: Y
authors.lastname: He
authors.affiliation: 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.
authors.forename: Feifei
authors.initials: F
authors.lastname: Xia
authors.affiliation: 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.
authors.forename: Zhibin
authors.initials: Z
authors.lastname: Shao
authors.affiliation: Key Laboratory of Analytical Chemistry for Life Science, School of Chemistry and Chemical Engineering, Nanjing University , Nanjing 21008, Jiangsu, P. R. China.
authors.forename: Jianwei
authors.initials: J
authors.lastname: Zhao
authors.affiliation: 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.
authors.forename: Jiansheng
authors.initials: J
authors.lastname: Jie
mesh_terms: D000327:Adsorption; D004579:Electron Transport; D049329:Nanostructures / Q000737:chemistry*; D013499:Surface Properties
keywords: F4TCNQ; density functional theory; electronic transport; monolayer phosphorene; nonequilibrium Green’s function formalism