Band alignment of Zr2CO2/MoS2 heterostructures under an electric field
| Autor: | Chuyun Huang, Xinguo Ma, Mei Wang, Shuiquan Deng, Fengda Wan, Jisong Hu, Peng Xu, Zhangze Chen, Guoyu Wang |
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| Rok vydání: | 2021 |
| Předmět: |
Coupling
Condensed matter physics Chemistry Band gap Photodetector Charge density Heterojunction General Chemistry Condensed Matter::Mesoscopic Systems and Quantum Hall Effect Catalysis Condensed Matter::Materials Science symbols.namesake Electric field Materials Chemistry symbols van der Waals force Electronic band structure |
| Zdroj: | New Journal of Chemistry. 45:16520-16528 |
| ISSN: | 1369-9261 1144-0546 |
| DOI: | 10.1039/d1nj02440j |
| Popis: | 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 Zr2CO2/MoS2 heterostructures were investigated systematically by first-principles calculations. The results indicate that a stable interface with van der Waals interactions can form between Zr2CO2 and MoS2, which complies with the type-II mechanism. By applying a vertical external electric field to the Zr2CO2/MoS2 heterostructure or changing the interlayer spacing between the Zr2CO2 and MoS2 monolayers, both the band gap and heterostructure type at the Zr2CO2/MoS2 interface can be modulated efficiently. It is remarkable that the band alignment of the Zr2CO2/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 A−1, the energy band of the Zr2CO2/MoS2 heterostructure changes from 0.2 to 0.3 eV with a 0.1 V A−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 Zr2CO2/MoS2 heterostructures with van der Waals interactions possess great potential to be used in high-performance photodetectors. |
| Databáze: | OpenAIRE |
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