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Design Rules for Open-Shell Molecular Wires: Insights from Correlated Many-Body Transport
Mehrdad Shiri1, Leopoldo Mejía2, Ignacio Franco3,4,5
1Department of Physics, University of Miami, Coral Gables, Florida33146, United States.
Nano Letters
|July 29, 2026
Summary
Designing molecular wires for efficient charge transport requires understanding electron interactions. This study reveals design rules for long-range, length-independent transport in open-shell π-conjugated systems by balancing structural and electronic properties.
Area of Science:
- Molecular electronics
- Condensed matter physics
- Quantum chemistry
Background:
- Open-shell π-conjugated systems show potential as molecular wires for efficient charge transport.
- Predictive design rules are limited due to correlated electronic states not well-described by standard methods.
Purpose of the Study:
- Establish design rules for long-range, weakly length-dependent charge transport.
- Investigate the interplay between bond-length alternation and electron-electron interactions.
Main Methods:
- Utilized a fully correlated transport framework.
- Combined density matrix renormalization group (DMRG) calculations with nonequilibrium Green's function (NEGF) embedding.
Main Results:
- Weak dimerization maintains spatially extended edge states.
- Moderate on-site interaction stabilizes open-shell character without separating resonances.
- Achieved zero-bias transmission largely insensitive to molecular length.
Conclusions:
- Developed physically transparent design rules for molecular wire transport.
- Demonstrated a method to achieve correlated transport beyond mean-field descriptions.
- Connected molecular structure to desired transport properties.
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