Electrical-equivalent van der Waals gap for 2D bilayers

TL;DR

This paper reveals that electrostatic models of 2D bilayers significantly overestimate the van der Waals gap, leading to errors in electronic property predictions, which can be corrected by accounting for ionic potential tails.

Contribution

It introduces a corrected electrostatic model that accounts for ionic potential tails, improving accuracy in band energy calculations for 2D bilayers.

Findings

Electrostatic models overestimate the van der Waals gap by a factor of three.

Correcting the gap reduces errors in threshold voltage predictions to within a few hundred millivolts.

Ionic potential tails effectively shrink the electrical-equivalent gap in 2D bilayers.

Abstract

Vertical stacks of two-dimensional (2D) materials, separated by the van der Waals gap and held together by the van der Waals forces, are immensely promising for a plethora of nanotechnological applications. Charge control in these stacks may be modeled using either a simple electrostatics approach or a detailed atomistic one. In this paper, we compare these approaches for a gated 2D transition metal dichalcogenide bilayer and show that recently reported electrostatics-based models of this system give large errors in band energy compared to atomistic (Density Functional Theory) simulations. These errors are due to the tails of the ionic potentials that reduce the electrical-equivalent van der Waals gap between the 2D layers, and can be corrected by using the reduced gap in the electrostatic model. For a physical van der Waals gap (defined as the chalcogen to chalcogen distance) of 3 $\mathrm{\AA}$ in a 2D bilayer, the electrical-equivalent gap is less than 1 $\mathrm{\AA}$. For the example of band-to-band tunneling based ultra low-power transistors, this is seen to lead to errors of several hundred millivolts and more in the threshold voltage estimated from electrostatics.