Publication 25-CNA-019

Nonlocal Electrostatics and Boundary Charges in Continuum Limits of Two-Dimensional Materials

Shoham Sen
Department of Civil and Environmental Engineering
Carnegie Mellon University
Pittsburgh, PA 15213
shohams@andrew.cmu.edu

Yang Wang
Pittsburgh Supercomputing Center
Carnegie Mellon University
Pittsburgh, PA 15213

Timothy Breitzman
Air Force Research Laboratory
timothy.breitzman.1@us.af.mil

Kaushik Dayal
Center for Nonlinear Analysis
Department of Civil and Environmental Engineering
Department of Materials Science and Engineering
Carnegie Mellon University
Pittsburgh, PA 15213
Kaushik.Dayal@cmu.edu

Abstract: Two-dimensional (2D) electronic materials are of significant technological interest due to their exceptional properties and broad applicability in engineering. The transition from nanoscale physics, that dictates their stable configurations, to macroscopic engineering applications requires the use of multiscale methods to systematically capture their electronic properties at larger scales. A key challenge in coarse-graining is the rapid and near-periodic variation of the charge density, which exhibits significant spatial oscillations at the atomic scale. Therefore, the polarization density field — the first moment of the charge density over the periodic unit cell — is used as a multiscale mediator that enables efficient coarse-graining by exploiting the almost-periodic nature of the variation. Unlike the highly oscillatory charge density, the polarization varies over lengthscales that are much larger than the atomic, making it suitable for continuum modeling.

In this paper, we investigate the electrostatic potential arising from the charge distribution of 2D materials. Specifically, we consider a sequence of problems wherein the underlying lattice spacing vanishes and thus obtain the continuum limit. We consider 3 distinct limits: where the thickness is much smaller than, comparable to, and much larger than the in-plane lattice spacing. These limiting procedures provide the homogenized potential expressed in terms of the boundary charge and dipole distribution, subject to the appropriate boundary conditions that are also obtained through the limit process. Further, we demonstrate that despite the intrinsic non-uniqueness in the definition of polarization, accounting for the boundary charges ensures that the total electrostatic potential, the associated electric field, and the corresponding energy of the homogenized system are uniquely determined.

Get the paper in its entirety as  25-CNA-019.pdf

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