Two-dimensional polarized MoSSe/MoTe₂ van der Waals heterostructure: A polarization-tunable optoelectronic material

Abstract

Two-dimensional (2D) heterostructures have shown great potential in advanced photovoltaics due to their restrained carrier recombination, prolonged exciton lifetime and improved light absorption. Herein, a 2D polarized heterostructure is constructed between Janus MoSSe and MoTe₂ monolayers and is systematically investigated via first-principles calculations. Electronically, the valence band and conduction band of the MoSSe−MoTe₂ (MoSeS−MoTe₂) are contributed by MoTe₂ and MoSSe layers, respectively, and its bandgap is 0.71 (0.03) eV. A built-in electric field pointing from MoTe₂ to MoSSe layers appears at the interface of heterostructures due to the interlayer carrier redistribution. Notably, the band alignment and built-in electric field make it a direct z-scheme heterostructure, benefiting the separation of photogenerated electron-hole pairs. Besides, the electronic structure and interlayer carrier reconstruction can be readily controlled by reversing the electric polarization of the MoSSe layer. Furthermore, the light absorption of the MoSSe/MoTe₂ heterostructure is also improved in comparison with the separated monolayers. Consequently, in this work, a new z-scheme polarized heterostructure with polarization-controllable optoelectronic properties is designed for highly efficient optoelectronics.

Graphical abstract

Keywords

MoSSe/MoTe₂ / photovoltaics / ferroelectric heterostructure

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Declarations

The authors declare that they have no competing interests and there are no conflicts.

Electronic supplementary materials

The online version contains supplementary material available at https://doi.org/10.1007/s11467-023-1330-2 and https://journal.hep.com.cn/fop/EN/10.1007/s11467-023-1330-2.

Acknowledgements

The authors acknowledge grants of high-performance computing resources provided by NCI National Facility and the Pawsey Supercomputing Centre through the National Computational Merit Allocation Scheme supported by Queensland University of Technology, the Australian Government and the Government of Western Australia. A.D. also greatly appreciates the financial support of the Australian Research Council under Discovery Projects DP210100721 and DP210100331.

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