Band alignment of Zr2CO2/MoS2 heterostructures under an electric field. (18th August 2021)

• Record Type: Journal Article
• Authors: Chen, Zhangze; Ma, Xinguo; Hu, Jisong; Wan, Fengda; Xu, Peng; Wang, Guoyu; Wang, Mei; Deng, Shuiquan; Huang, Chuyun
• Is Part Of: New journal of chemistry. Volume 45:Number 36(2021)
• Page Start: 16520
• Page End: 16528
• Publication Date: 2021-08-18
• Subjects: Chemistry -- Periodicals; Chimie -- Périodiques; 540
• DOI: 10.1039/d1nj02440j
• Languages: English
• ISSNs: 1144-0546

Abstract

Abstract : Tunable energy bands of Zr2 CO2 /MoS2 heterostructures by an external electric field. Abstract : Improving the sensitivity of MoS2 -based photodetectors by constructing semiconductor heterostructures remains a challenge. To address this issue, the effects of interlayer spacing and vertical external electric fields on the interfacial interactions and electronic properties of Zr2 CO2 /MoS2 heterostructures were investigated systematically by first-principles calculations. The results indicate that a stable interface with van der Waals interactions can form between Zr2 CO2 and MoS2, which complies with the type-II mechanism. By applying a vertical external electric field to the Zr2 CO2 /MoS2 heterostructure or changing the interlayer spacing between the Zr2 CO2 and MoS2 monolayers, both the band gap and heterostructure type at the Zr2 CO2 /MoS2 interface can be modulated efficiently. It is remarkable that the band alignment of the Zr2 CO2 /MoS2 heterostructure is more sensitive to the external electric field than to the interlayer spacing. When the electric field is from −0.5 to 0.5 V Å −1, the energy band of the Zr2 CO2 /MoS2 heterostructure changes from 0.2 to 0.3 eV with a 0.1 V Å −1 increase of electric field. The redistribution of charge density with the external electric field and interlayer coupling is revealed to account for the tunable energy bands. Therefore, the Zr2 CO2 /MoS2 heterostructures with van der Waals interactions possess great potential to be used in high-performance photodetectors.