Twistronics

Making new crystals from 2D layers

When single layers of 2D materials are stacked on top of one another with a small twist in orientation, the resulting structure often involves incommensurate moiré patterns. In these patterns, the loss of angstrom-scale periodicity poses a significant theoretical challenge, and the new moiré length scale leads to emergent physical phenomena. The range of physics arising from twisted bilayers has led to significant advances that are shaping into a new field, twistronics. At the moiré scale, the large number of atoms in these systems can make their accurate simulation daunting, necessitating the development of efficient multiscale methods.

- "Electronic-structure methods for twisted moiré layers." Carr, Fang, and Kaxiras, Nature Reviews Materials 5, 748 (2020).

My ongoing research in twistronics is two-fold: find new emergent phenomena in moiré materials, and develop better tools for the prediction of their physical properties.

Electrons at moiré interfaces

Across a moiré pattern made of two layers, all possible stacking arrangements between the two materials occur. By understanding how each local environment modifies the energy levels of the monolayer electrons, we can build accurate models for the electronic structure of the entire moiré pattern. Just as the periodic potential of a crystal confines and hybridize bare electrons, causing banding of their energy levels, moiré patterns confine and hybridize the electronic quasiparticles of the constituent 2D layers. Likewise, this causes banding in the moiré electronic energy levels, but since it comes from a much longer periodic length (100 A instead of a few A), the new bands' energy scale are reciprocally much smaller (10s of meV instead of a few meV).

Atoms at twisted interfaces

Variations in the local stacking environment affects the atoms of a 2D material in a moiré pattern as well. Each layer will allow small deformations in its structure to increase the relative area of stacking configurations with favorable (lower) energy and decrease the relative area of those with unfavorable (higher) energy. For small twist angles, this means the systems are predominantly composed by a uniform phase of identical, low energy stacking. These uniform domains are criss-crossed by intermediate stacking regions, which intersect at high-energy stacking nodes. As the local environment defines the electronic potential, this relaxation-induced confinement of the electron structure makes twistronic materials a good candidate for realizing 1D transport channels and quantum dot physics.

More materials = More phases

Moving our experimental and theoretical interests beyond the most common 2D materials (Graphene, hBN, MoS2) will lead to the discovery of new topological and correlated phases of quantum matter.

The development of high-throughput modeling methods for moiré interfaces is the first step on that journey (image from PRB 104, 155415)

More layers = More moirés

Going beyond a twisted bilayer leads to a new paradigm of twistronics. As one increases the number of incommensurately twisted layers, the resulting moiré crystal has many effective length scales. Even at just three layers, the possibilities become dizzying! (image from PRL 125, 116404)

More combos = more tuning

By considering only a single twist angle, but multiple layers of possibly different materials, fine tuning of electronic structure becomes possible. Even in simple 1D moiré systems, a few layers of a few different semiconductors already provides a platform for moiré heterostructures with completely tunable band gap. (image from APR 8, 031401)