A linear combination of atomic orbitals (LCAO) model for deterministically placed acceptor arrays in silicon

TL;DR

This paper introduces a tight-binding LCAO model for acceptor arrays in silicon, exploring topological edge states influenced by electrostatic effects, spin-orbit coupling, and chain termination, with implications for quantum device design.

Contribution

The paper develops a novel LCAO-based tight-binding model for acceptor arrays in silicon, incorporating strong spin-orbit coupling and electrostatic effects, and investigates topological states in these systems.

Findings

Topological edge states depend on electrostatic effects and chain dimerisation.

Screening electrostatic interactions localizes topological states at chain ends.

Chain termination effects on topological states are non-trivial and depend on bond lengths.

Abstract

We develop a tight-binding model based on linear combination of atomic orbitals (LCAO) methods to describe the electronic structure of arrays of acceptors, where the underlying basis states are derived from an effective-mass-theory solution for a single acceptor in either the spherical approximation or the cubic model. Our model allows for arbitrarily strong spin-orbit coupling in the valence band of the semiconductor. We have studied pairs and dimerised linear chains of acceptors in silicon in the `independent-hole' approximation, and investigated the conditions for the existence of topological edge states in the chains. For the finite chain we find a complex interplay between electrostatic effects and the dimerisation, with the long-range Coulomb attraction of the hole to the acceptors splitting off states localised at the end acceptors from the rest of the chain. A further pair of states then splits off from each band, to form a pair localised on the next-to-end acceptors, for one sense of the bond alternation and merges into the bulk bands for the other sense of the alternation. We confirm the topologically non-trivial nature of these next-to-end localised states by calculating the Zak phase. We argue that for the more physically accessible case of one hole per acceptor these long-range electrostatic effects will be screened out; we show this by treating a simple phenomenologically screened model in which electrostatic contributions from beyond the nearest neighbours of acceptor each pair are removed. Topological states are now found on the end acceptors of the chains. In some cases the termination of the chain required to produce topological states is not the one expected on the basis of simple geometry (short versus long bonds); we argue this is because of a non-monotonic relationship between the bond length and the effective Hamiltonian matrix elements between the acceptors.