Topological Phases in Coupled Polyyne Chains

TL;DR

This paper investigates the topological electronic properties of coupled Polyyne chains in AA and AB stacking arrangements, identifying different topological phases and edge modes through tight-binding models calibrated with first-principles data.

Contribution

It introduces a detailed topological classification of coupled Polyyne chains in different stacking configurations using tight-binding models and calculates associated invariants and edge modes.

Findings

Both stacking arrangements fall into the BDI topological class.

AA stacking exhibits one topological phase with multiple edge modes.

AB stacking shows two distinct topological phases with different edge modes.

Abstract

We study the electronic properties of coupled parallel Polyyne chains in a couple of symmetric stacking arrangements, namely the AA stacking and the stacking AB, with the single and triple carbon bonds of one chain aligned (AA) and anti-aligned (AB) with those of the other chain. Both these arrangements described by tight binding Hamiltonians, whose parameters are calibrated by matching low energy dispersion provided by first principle calculations, fall in the BDI class of topological classification scheme. We calculate the topological invariants for all the three topological phases of the system: one for the AA stacking and 2 for the AB one. In the AA stacking, both the insulating and the metallic phase belongs to the same topological phase. Whereas, the model exhibits two different values of the topological invariant in the two different insulating phases (structurally differentiated by transverse strain). In this later stacking though transition between two distinct topological phases with the closure of the gap is practically unachievable due requirement of high amount of transverse strain. We also show existence of 4 non-zero energy edge modes in the AA stacking and that of 2 zero energy edge modes in one of the topological phases for the AB stacking.