Raman spectra of few-layer phosphorene studied from first-principles calculations. (13th May 2015)

• Record Type: Journal Article
• Authors: Feng, Yanqing; Zhou, Jian; Du, Yongping; Miao, Feng; Duan, Chun-Gang; Wang, Baigeng; Wan, Xiangang
• Is Part Of: Journal of physics. Volume 27:Number 18(2015)
• Page Start: 10451
• Publication Date: 2015-05-13
• Subjects: Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/0953-8984/27/18/185302
• Languages: English
• ISSNs: 0953-8984

Abstract

<abstract> <title>Abstract</title> <p>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 <italic>A</italic>_g breathing mode and <italic>B</italic>_1g 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 <inline-formula><tex-math><?CDATA $A^{2}_{\rm g}$ ?></tex-math><inline-graphic xlink:href="ark:/27927/pgj14jnj7gp" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" /></inline-formula> 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.</p> </abstract>