Ferroelectric response to interlayer shifting and rotations in trilayer hexagonal Boron Nitride

From monolayers composed of different atoms, we can build structures with spontaneous vertical polarization by conveniently stacking multiple layers. We have studied, using first-principles methods and based on modern polarization theory, a system composed of three layers of hexagonal Boron-Nitride(...

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Bibliographic Details
Published in:arXiv.org 2022-11
Main Authors: Cortés, Emilio A, Florez, Juan M, Eric Suárez Morell
Format: Article
Language:English
Subjects:
Bilayers
Boron nitride
Charge transfer
Ferroelectricity
First principles
Interlayers
Stacking
Vertical polarization
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Summary:From monolayers composed of different atoms, we can build structures with spontaneous vertical polarization by conveniently stacking multiple layers. We have studied, using first-principles methods and based on modern polarization theory, a system composed of three layers of hexagonal Boron-Nitride(h-BN) in all possible stackings. We obtain for each of the configurations how charge transfers between the layers and how it impacts on the polarization of the system. In addition, we studied a system of three layers, one of them rotated, and we found that not only did the magnitude of the polarization increase comparing with the bilayer but also, depending on the initial stacking and the rotated layer, we can create a variety of mosaic-like polarization arrangements, which are composed of regions with either triangular or hexagonal symmetry.
ISSN:2331-8422
DOI:10.48550/arxiv.2211.01764