Breakdown of Optical Phonons' Splitting in Two-Dimensional Materials

Nano Letters
Thibault SohierNicola Marzari

Abstract

We investigate the long-wavelength dispersion of longitudinal and transverse optical phonon modes in polar two-dimensional materials, multilayers, and their heterostructures. Using analytical models and density-functional perturbation theory in a two-dimensional framework, we show that at variance with the three-dimensional case these modes are degenerate at the zone center but the macroscopic electric field associated with the longitudinal-optical modes gives rise to a finite slope at the zone center in their corresponding phonon dispersions. This slope increases linearly with the number of layers and it is determined solely by the Born effective charges of the material and the dielectric properties of the surrounding media. Screening from the environment can greatly reduce the slope splitting between the longitudinal and transverse optical modes and can be seen in the experimentally relevant case of boron nitride-graphene heterostructures. As the phonon momentum increases, the intrinsic screening properties of the two-dimensional material dictate the transition to a momentum-independent splitting similar to that of three-dimensional materials. These considerations are essential to understand electrical transport and optical c...Continue Reading

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Citations

Dec 13, 2017·Nanoscale·Hangbo ZhouYong-Wei Zhang
Jul 30, 2019·Advanced Materials·Siyuan DaiDimitri N Basov
Oct 19, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·J-Z Zhang
Jun 5, 2020·Nature Communications·Junqing XuYuan Ping
Aug 14, 2019·Nature·Ryosuke SengaThomas Pichler
Mar 31, 2018·Physical Review Letters·Antimo MarrazzoNicola Marzari
Feb 20, 2019·Nature Communications·Bastian MillerUrsula Wurstbauer
Oct 22, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Chi-Cheng LeeHung-Chung Hsueh
Jun 9, 2021·Nano Letters·Dominik M Juraschek, Prineha Narang
Jul 27, 2021·ACS Nano·Fadil IyikanatF Javier García de Abajo
Mar 21, 2019·Nano Letters·Nicholas RiveraPrineha Narang
Oct 2, 2021·Nature Communications·S L MooreD N Basov
Oct 5, 2021·The Journal of Physical Chemistry Letters·Reshma P RSandip Dhara
Jul 24, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·José Nuno S GomesMikhail I Vasilevskiy

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