Abstract
Van der Waals heterostructures provide a versatile tool to not only protect or control, but also enhance the properties of a 2D material. We use ab initio calculations and semianalytical models to find strategies which boost the mobility of a current-carrying two-dimensional (2D) semiconductor within a heterostructure. Free-carrier screening from a metallic "screener"layer remotely suppresses electron-phonon interactions in the current-carrying layer. This concept is most effective in 2D semiconductors whose scattering is dominated by screenable electron-phonon interactions, and in particular, the Fröhlich coupling to polar-optical phonons. Such materials are common and characterized by overall low mobilities in the small doping limit and much higher ones when the 2D material is doped enough for electron-phonon interactions to be screened by its own free carriers. We use GaSe as a prototype and place it in a heterostructure with doped graphene as the "screener"layer and boron nitride as a separator. We develop an approach to determine the electrostatic response of any heterostructure by combining the responses of the individual layers computed within density functional perturbation theory. Remote screening from graphene can suppress the long-wavelength Fröhlich interaction, leading to a consistently high mobility around 500-600cm2/V s for carrier densities in GaSe from 1011 to 1013cm-2. Notably, the low-doping mobility is enhanced by a factor 2.5. This remote free-carrier screening is more efficient than more conventional manipulation of the dielectric environment, and it is most effective when the separator (boron nitride) is thin.
Original language | English |
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Article number | 024004 |
Journal | Physical Review Materials |
Volume | 5 |
Issue number | 2 |
DOIs | |
Publication status | Published - Feb 2021 |
Externally published | Yes |
Bibliographical note
Publisher Copyright:© 2021 American Physical Society.
Funding
We are grateful to Matteo Calandra for his help with the initial implementation of the linear response to a monopole perturbation in the Quantum espresso code. We acknowledge that the results of this research have been achieved in DECI project RemEPI on ARCHER EPCC with support from the PRACE aisbl. Simulation time was also awarded by PRACE (Project No. 2020225411) on MareNostrum at Barcelona Supercomputing Center – Centro Nacional de Supercomputación (The Spanish National Supercomputing Center). Computational resources have been provided by the Consortium des Equipements de Calcul Intensif (CECI), funded by the Fonds de la Recherche Scientifique de Belgique (F.R.S.-FNRS) under Grant No. 2.5020.11 and by the Walloon Region. T.S. acknowledges support from the University of Liege under Special Funds for Research, IPD-STEMA Programme. M.G. acknowledges support from the Italian Ministry for University and Research through the Levi-Montalcini program and from the Swiss National Science Foundation through the Ambizione program. M.J.V. gratefully acknowledges funding from the Belgian Fonds National de la Recherche Scientifique (FNRS) under PDR Grant No. T.0103.19-ALPS.
Funders | Funder number |
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Consortium des Equipements de Calcul Intensif | |
Italian Ministry for University and Research | |
Spanish National Supercomputing Center | |
University of Liege | |
Walloon Region | |
Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung | |
Partnership for Advanced Computing in Europe AISBL | 2020225411 |
Fonds De La Recherche Scientifique - FNRS | 2.5020.11 |