Electronic Wigner-Molecule Polymeric Chains in Elongated Silicon Quantum Dots and Finite-Length Quantum Wires

TL;DR

This paper introduces a valley-augmented unrestricted Hartree-Fock method to study electron spectral properties in elongated silicon quantum dots, revealing formation of Wigner-molecular chains and complex charge distributions relevant for quantum technologies.

Contribution

The paper develops a novel va-UHF approach that includes valley degrees of freedom, enabling detailed analysis of multi-electron Wigner-molecular chains in silicon quantum wires.

Findings

Formation of Wigner-molecular polymeric chains at the edges of the wire.

Increase in the number of parallel zig-zag chains with more electrons.

Charge distributions that obliterate zig-zag organization after symmetry restoration.

Abstract

The spectral properties of electrons confined in a wire-like quasi-one-dimensional (1D) elongated quantum dot (EQD) coupler between silicon qubits, are investigated with a newly developed valley-augmented unrestricted Hartree-Fock (va-UHF) method, generalized to include the valley degree of freedom treated as an isospin, allowing calculations for a large number of electrons. The lower energy symmetry-broken solutions of the self-consistent generalized Pople-Nesbet equations exhibit, for a confinement that has been modeled after an experimentally fabricated one in silicon, formation of Wigner-molecular polymeric (longitudinal) chains, initiating through charge accumulation at the edges of the finite-length quasi-1D wire. An increasing number of parallel zig-zag chains form as the number of electrons loaded into the confinement is increased, with the formation of newly added chains determined by the strength of the transverse harmonic confinement. The broken-symmetry va-UHF solutions, subsequently augmented by the quantum-mechanically required parity-restoration, go beyond the va-UHF single-determinant solution, predicting formation of entangled Wigner-molecular chains whose charge distributions obliterate the zig-zag organization of the broken-symmetry solutions. The symmetry-restored va-UHF methodology enables systematic investigations of multi-electron complex nano-scale confined structures that could be targeted for future imaging microscopy experiments in silicon and other materials (e.g., 1D domain walls in TMD materials), and quantum information utilization.