Bound states in and out of the continuum in nanoribbons with wider sections: A novel recursive S-matrix method

TL;DR

This paper introduces a recursive S-matrix method to accurately identify bound states, including BICs, in nanoribbons with complex structures, enhancing precision and revealing new insights into their wavefunction symmetries.

Contribution

A novel recursive S-matrix approach for finding bound states and BICs in tight-binding systems, applicable to complex nanoribbon geometries and capable of resolving degenerate states.

Findings

Verified bound states in graphene nanoribbons with quantum-dot structures.

Discovered that previously reported BICs are double, with even and odd wavefunctions.

Enhanced accuracy in calculating bound state energies and wavefunctions.

Abstract

We report a novel method to find bound states in general tight-binding Hamiltonians with semi-infinite leads. The method is based on the recursive S-matrix method, which allows us to compute iteratively the S-matrix of a general system in terms of the S-matrices of its subsystems. We establish the condition that the S-matrices of the subsystems must accomplish to have a bound state at energy E. Energies that accomplish this relation, can be determined with high accuracy and efficiency by using the Taylor series of the S-matrices. The method allows us to find bound states energies and wavefunctions in (BIC) and out (BOC) of the continuum, including degenerate ones. Bound states in nanoribbons with wider sections are computed for square and honeycomb lattices. Using this method, we verify the bound states in a graphene nanoribbon with two quantum-dot-like structures which has been reported to have BICs by using another technique. However, this new analysis reveals that such BICs are double, one with even and the other with odd wavefunction, with slightly separated energies. In this way, the new method can be used to efficiently find new BICs and to improve precision in previously reported ones.