题目：

Tuning the Electronic and Optical Properties of Monolayers As, Sb, and Bi via Surface Charge Transfer Doping

作者：

Feifei Xia^1,2, Shiyun   Xiong¹, Yuanyuan He¹, Zhibin Shao¹, Xiujuan   Zhang^1,*and Jiansheng Jie^1,*

单位：

¹Institute 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, People’s Republic of China

²School of Chemical and Environmental Engineering, Jiangsu University of Technology, Changzhou 213001, Jiangsu, People’s Republic of China

摘要：

The novel stable two-dimensional (2D) monolayers As, Sb, and Bi have attracted much attention for their peculiar semiconducting electronic properties. Tuning the electronic and optical properties of monolayers As, Sb, and Bi is essential to broaden their applications in electronic and optoelectronic devices. Herein, on the basis of the density functional theory (DFT) calculations, we proposed an effective surface charge transfer doping (SCTD) strategy to control the electronic and optical properties of monolayers As, Sb, and Bi. Two types of common p-/n-type surface dopants, that is, tetrafluorotetracyanoquinodimethane (F4-TCNQ) and benzyl viologen (BV), were chosen in this work. Our calculations revealed that F4-TCNQ is capable of enhancing the p-type conductivity of the monolayers As, Sb, and Bi because of the charge transfer from the monolayers to F4-TCNQ, while BV could transform the p-type monolayers As, Sb, and Bi into n-type semiconductors because of the injection   of electrons from BV to the monolayers. Moreover, the optical property calculations demonstrated that the F4-TCNQ and BV modifications could significantly enhance the optical absorption of monolayers As, Sb, and Bi in the lower light energy regions, yielding potential applications of these semiconductor monolayers in high-efficiency optoelectronic devices as new  light absorber materials. Our results unveil that SCTD is an effective way to tune the electronic and optical properties of monolayers As, Sb, and Bi, thus broadening their applications  in electronic and optoelectronic devices.

影响因子：

4.536

分区情况：

二区

链接：

http://pubs.acs.org/doi/10.1021/acs.jpcc.7b06795