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Polaronic signatures in pristine phosphorene

PHYSICAL REVIEW MATERIALS. 2021. Vol. 5. No. 5. Article 054008.
Vyacheslav D. Neverov, Alexander E. Lukyanov, Zhumagulov Y., Andrey V. Krasavin, Perebeinos V.

We investigate polaronic effects in a monolayer black phosphorus (or phosphorene) due to the charge carrier–intrinsic phonons interaction. We employ a microscopic model to describe vibrational spectra and electron-phonon interactions within the tight-binding approach. Our adiabatic solution for polarons suggests the critical coupling constant of λc=3.0 for polaron self-trapping in this anisotropic material. We report nonadiabatic calculations for the band-gap renormalization and the effective mass enhancement as a function of temperature and a range of electron-phonon coupling strengths. Our results demonstrate a surprising large band-gap renormalization, even for the lower bound of the electron-phonon coupling strength reported in the literature. We find that optical phonons give the dominant contributions to the polaronic effect.

Research target: Physics
Language: English
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Keywords: electron-phonon interactionpolaronic effectmonolayer black phosphorus
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