Ab initio simulation framework for Majorana transport in 2D materials: towards topological quantum computing

TL;DR

This paper introduces an ab initio simulation framework combining density functional theory and quantum transport to study Majorana bound states in 2D materials, aiding the development of topological quantum computing.

Contribution

The work develops a novel ab initio modeling platform for Majorana transport in 2D materials, integrating DFT and quantum transport calculations for the first time.

Findings

Majorana bound states appear as zero-energy modes in 2D materials.

Spin-orbit coupling and magnetic fields influence Majorana transport.

PbI2 nanoribbons can host Majorana bound states, guiding device design.

Abstract

We present an ab initio modeling framework to simulate Majorana transport in 2D semiconducting materials, paving the way for topological qubits based on 2D nanoribbons. By combining density-functional-theory and quantum transport calculations, we show that the signature of Majorana bound states (MBSs) can be found in 2D material systems as zero-energy modes with peaks in the local density-of-states. The influence of spin-orbit coupling and external magnetic fields on Majorana transport is studied for two relevant 2D materials, WSe2 and PbI2. To illustrate the capabilities of the proposed ab initio platform, a device structure capable of hosting MBSs is created from a PbI2 nanoribbon and carefully investigated. These results are compared to InSb nanowires and used to provide design guidelines for 2D topological qubits.