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Updated: Nov 23, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Vertical strain and electric field tunable band alignment in type-II ZnO/MoSSe van der Waals heterostructures
Pan Wang1, Yixin Zong2, Hao Liu1
1State Key Laboratory of Superlattice and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China. yueyangliu@semi.ac.cn hbwu@semi.ac.cn and Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China.
Abstract:
The van der Waals heterostructure (vdWH) has attracted widespread attention as a unique structure for future electronic and optoelectronic devices. In this paper, we constructed the ZnO-SeMoS and ZnO-SMoSe vdWHs and systematically investigated their electronic structures and band alignments considering vertical strain and external electric field effects. It is found that the ZnO-SeMoS and ZnO-SMoSe vdWHs both exhibit type-II band alignment with indirect band gaps of 1.31 and 0.63 eV respectively, depending on the interface characteristics. What's more, the band alignment of these two heterostructures can be tuned to type I or type III, and their band gap can be modified to direct feature by applying vertical strain and an electric field. The results reveal that ZnO/MoSSe vdWHs have promising potential in multi-functional nanodevices, and provide a way to modify the electronic properties of Janus-based heterojunctions using interface characteristics.
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