SCHEDULED MAINTENANCE
Bandgap tuning in MoSSe bilayers: synergistic effects of dipole moment and interlayer distance
Abstract
From first principles calculations, the lowest energy structures of bilayer MoSSe with different combination patterns (S–S, Se–Se, and S–Se bilayers) have been confirmed. The results demonstrate that the band gap of bilayer MoSSe can be tuned by interlayer distance and dipole moment. A larger interlayer distance increases the band gap, while a larger dipole moment reduces the band gap. That is, the gap is affected by the synergistic effects of dipole moment and interlayer distance in a MoSSe bilayer. Our results provide a new way to realize band gap modulation by changing the dipole moment or the interlayer distance. Impressively, another important finding is that the S–Se bilayer has a type-II band alignment, which makes it a good candidate for applications in optoelectronics.
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