Environmentally-Sensitive Theory of Electronic and Optical Transitions in Atomically-Thin Semiconductors

Abstract

We present an electrostatic theory of band gap renormalization in atomically-thin semiconductors that captures the strong sensitivity to the surrounding dielectric environment. In particular, our theory aims to correct known band gaps, such as that of the three-dimensional bulk crystal. Combining our quasiparticle band gaps with an effective mass theory of excitons yields environmentally-sensitive optical gaps as would be observed in absorption or photoluminescence. For an isolated monolayer of MoS${}_2$, the presented theory is in good agreement with ab initio results based on the GW approximation and the Bethe-Salpeter equation. We find that changes in the electronic band gap are almost exactly offset by changes in the exciton binding energy, such that the energy of the first optical transition is nearly independent of the electrostatic environment, rationalizing experimental observations.

5 pages, 3 figures

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• The electronic properties of graphene
• 2D materials and van der Waals heterostructures
• Observation of giant bandgap renormalization and excitonic effects in a monolayer transition metal dichalcogenide semiconductor
• Measurement of the Optical Conductivity of Graphene
• Measurement of the optical dielectric function of transition metal dichalcogenide monolayers: MoS2, MoSe2, WS2 and WSe2
• Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces
• Optical selection rules for excitonic Rydberg series in the massive Dirac cones of hexagonal 2D materials

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