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IOP Publishing, Journal of Physics: Condensed Matter, 18(27), p. 185302, 2015

DOI: 10.1088/0953-8984/27/18/185302

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Raman spectra of few-layer phosphorene studied from first-principles calculations

This paper is available in a repository.
This paper is available in a repository.

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Abstract

Raman spectra of few-layer phosphorene have been systematically studied using density functional theory calculations. We find that due to the interlayer van der Waals interactions, the low-frequency rigid layer Ag breathing mode and B1g shear mode can shift by as much as 45.1 cm(-1) and 38.5 cm(-1), respectively, as the layer numbers increase from 2L to 5L. In addition, a typical characteristic for the experimentally observable [Formula: see text] mode (∼460 cm(-1) in bulk) is identified. Interestingly, this mode changes from coupled in-plane and out-of-plane vibrations in single layer to pure in-plane vibrations in a few layers and the corresponding frequencies vary by as much as over 10 cm(-1). We argue that this Raman frequency variation might be used to experimentally characterize the thickness of this intriguing 2D layered material.