We investigate the long-wavelength dispersion of longitudinal and transverse optical phonon modes in pillar two-diinensional materials, mriltilayers, 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 arid 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 coupling in two-dimensional systems.

Breakdown of optical phonons' splitting in two-dimensional materials / Sohier, Thibault; Gibertini, Marco; Calandra, Matteo; Mauri, Francesco; Marzari, Nicola. - In: NANO LETTERS. - ISSN 1530-6984. - 17:6(2017), pp. 3758-3763. [10.1021/acs.nanolett.7b01090]

Breakdown of optical phonons' splitting in two-dimensional materials

Mauri, Francesco;
2017

Abstract

We investigate the long-wavelength dispersion of longitudinal and transverse optical phonon modes in pillar two-diinensional materials, mriltilayers, 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 arid 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 coupling in two-dimensional systems.
2017
Two-dimensional materials; optical phonons; polar materials; LO-TO; splitting; functional perturbation-theory; interatomic force-constants; ab-initio; calculation; boron-nitride; electronics
01 Pubblicazione su rivista::01a Articolo in rivista
Breakdown of optical phonons' splitting in two-dimensional materials / Sohier, Thibault; Gibertini, Marco; Calandra, Matteo; Mauri, Francesco; Marzari, Nicola. - In: NANO LETTERS. - ISSN 1530-6984. - 17:6(2017), pp. 3758-3763. [10.1021/acs.nanolett.7b01090]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1067931
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