Band alignment of ZrCO/MoS heterostructures under an electric field

Improving the sensitivity of MoS 2 -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 2 CO 2 /MoS 2 heterostructures were investigated systematically by first-principles calculations. The results indicate that a stable interface with van der Waals interactions can form between Zr 2 CO 2 and MoS 2 , which complies with the type-II mechanism. By applying a vertical external electric field to the Zr 2 CO 2 /MoS 2 heterostructure or changing the interlayer spacing between the Zr 2 CO 2 and MoS 2 monolayers, both the band gap and heterostructure type at the Zr 2 CO 2 /MoS 2 interface can be modulated efficiently. It is remarkable that the band alignment of the Zr 2 CO 2 /MoS 2 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 Zr 2 CO 2 /MoS 2 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 Zr 2 CO 2 /MoS 2 heterostructures with van der Waals interactions possess great potential to be used in high-performance photodetectors. Tunable energy bands of Zr 2 CO 2 /MoS 2 heterostructures by an external electric field.