题目：

Controlling of the electronic properties of WS₂ and graphene oxide heterostructures from first-principles calculations†

作者：

Mingye Yang, Lu Wang,* Tingjun Hou and Youyong Li*

单位：

Functional Nano & Soft Materials Laboratory (FUNSOM), Soochow University, Suzhou, Jiangsu 215123, China.

摘要：

Two-dimensional nanomaterials have attracted extensive interest and their heterostructures possess excellent electronic and optical properties suitable for various applications. Based on first-principles calculations, we investigated the structural stability and electronic properties of WS₂ and graphene oxide (GO) heterostructures. We considered three types of GO, including epoxy only, hydroxyl only and both epoxy and hydroxyl on the GO surface. Our results show that the interlayer binding energy per WS₂ unit increases from 0.117 eV to 0.214 eV as the surface oxygen concentration of GO increases. The band gap of the WS₂/GO heterostructures can be efficiently tuned in a wide range from 0.13 eV to 1.91 eV by changing the oxygen functionalities and the concentration. The spatial separation of the conduction band minimum and valence band maximum is observed, which are distributed in different layers. In addition, the work function of WS₂ can also be modulated by GO in the range of 4.09 eV to 6.34 eV, which potentially increases the carrier concentration and broadens the applications of WS₂ and other transition metal dichalcogenide materials in optoelectronic devices.

影响因子：

5.066

分区情况：

1区

链接：

http://xueshu.baidu.com/s?wd=paperuri%3A%289d3cb05a98af1db984fc4f354be01144%29&filter=sc_long_sign&tn=SE_xueshusource_2kduw22v&sc_vurl=http%3A%2F%2Fpubs.rsc.org%2Fen%2Fcontent%2Farticlepdf%2F2016%2Ftc%2Fc6tc04487e&ie=utf-8&sc_us=1526539793425947792

责任编辑：向丹婷 联系方式：dtxiang@suda.edu.cn