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arXiv · 2204.08911

Highly Tunable and Strong Bound Exciton in MoSi2N4 via Strain Engineering

Dan Liang·Shi Xu·Pengfei Lu·Yongqing Cai
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Abstract

Motivated by the recently synthesized layered material MoSi2N4, we investigated excitonic response of quasiparticle of monolayer MoSi2N4 by using G0W0 and Bethe-Salpeter equation (BSE) calculations. With a dually sandwiched structure consisting of a central MoN2 layer analogue of 2H-MoS2 capped with silicon-nitrogen (SiN) honeycomb outer layers, MoSi2N4 possesses frontier orbitals confined at the central MoN2 layer with similar sub-valley at K-point as 2H-MoS2. The valley splitting (~130 meV) due to the spin-orbital coupling (SOC) gives rise to a doublet in the spectrum. Excitons in MoSi2N4 shows a strong binding energy up to 0.95 eV with the optical bandgap of 2.44 eV. Both electronic and optical gaps are highly sensitive to tensile strains and become redshift albeit a marginal change of exciton binding energy. With the protection of capped SiN layers, quantum confined excitons in MoSi2N4 without the need of additional passivation layer like BN would provide a bright new platform for robust emission with partially screened disturbance from environment.

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Dan Liang, Shi Xu, Pengfei Lu, Yongqing Cai. 2022-04-19. Highly Tunable and Strong Bound Exciton in MoSi2N4 via Strain Engineering. https://doi.org/10.1103/physrevb.105.195302

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