Strain engineering the electronic properties of the type-II CdO/MoS2 van der Waals heterostructure

• Published in: Thin solid films 2023-01, Vol.764, p.139626, Article 139626
• Main Authors: Yan, Zheng-Hua, Zhang, Yan, Qiao, Hui, Duan, Li, Ni, Lei
• Format: Article
• Language: English
• Subjects: Band edge alignment; Electronic property; First-principles calculation; Strain engineering; Structural stability; Van der Waals heterostructure
• ISSN: 0040-6090; 1879-2731
• DOI: 10.1016/j.tsf.2022.139626

•CdO/MoS2 heterostructure has a type-II band structure and a large built-in electric field pointing to CdO.•CdO/MoS2 heterostructure has suitable band gap and band edge position for photocatalytic water splitting.•CdO/MoS2 heterostructure with large carrier mobility can withstand large biaxial strains.•More electrons can participate in the water splitting reaction under tensile strain. The structural stability, electronic properties, band edge alignment and photocatalytic water splitting characteristics of the CdO/MoS2 heterostructure have been systematically investigated by first-principles calculations. The results show that the CdO/MoS2 heterostructure is a stable indirect bandgap (1.35 eV) semiconductor with a type-II band alignment and a large built-in electric field pointing from MoS2 to CdO, which greatly hinders the recombination of photogenerated carriers. Meanwhile, the CdO/MoS2 heterostructure with large carrier mobility can withstand the large biaxial strains. The band edge positions of the CdO/MoS2 heterostructure can be modulated by biaxial strain engineering. These results provide a theoretical basis for the application of the CdO/MoS2 heterostructure in photovoltaic and other electronic devices.