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Band alignment of Zr2CO2/MoS2 heterostructures under an electric field.
- Source :
- New Journal of Chemistry; 9/28/2021, Vol. 45 Issue 36, p16520-16528, 9p
- Publication Year :
- 2021
-
Abstract
- Improving the sensitivity of MoS<subscript>2</subscript>-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 Zr<subscript>2</subscript>CO<subscript>2</subscript>/MoS<subscript>2</subscript> heterostructures were investigated systematically by first-principles calculations. The results indicate that a stable interface with van der Waals interactions can form between Zr<subscript>2</subscript>CO<subscript>2</subscript> and MoS<subscript>2</subscript>, which complies with the type-II mechanism. By applying a vertical external electric field to the Zr<subscript>2</subscript>CO<subscript>2</subscript>/MoS<subscript>2</subscript> heterostructure or changing the interlayer spacing between the Zr<subscript>2</subscript>CO<subscript>2</subscript> and MoS<subscript>2</subscript> monolayers, both the band gap and heterostructure type at the Zr<subscript>2</subscript>CO<subscript>2</subscript>/MoS<subscript>2</subscript> interface can be modulated efficiently. It is remarkable that the band alignment of the Zr<subscript>2</subscript>CO<subscript>2</subscript>/MoS<subscript>2</subscript> 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<superscript>−1</superscript>, the energy band of the Zr<subscript>2</subscript>CO<subscript>2</subscript>/MoS<subscript>2</subscript> heterostructure changes from 0.2 to 0.3 eV with a 0.1 V Å<superscript>−1</superscript> 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 Zr<subscript>2</subscript>CO<subscript>2</subscript>/MoS<subscript>2</subscript> heterostructures with van der Waals interactions possess great potential to be used in high-performance photodetectors. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 11440546
- Volume :
- 45
- Issue :
- 36
- Database :
- Complementary Index
- Journal :
- New Journal of Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 152553284
- Full Text :
- https://doi.org/10.1039/d1nj02440j