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Isoelectronic boron-nitrogen substitution in coronene-based single-molecule junctions significantly alters quantum interference. This chemical modification offers a novel strategy for remarkable conductance modulation in molecular electronics.

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Area of Science:

  • Molecular electronics
  • Quantum chemistry
  • Materials science

Background:

  • Conductance modulation in single-molecule junctions (SMJs) typically requires significant structural or charge state changes.
  • Harnessing quantum interference (QI) is key for substantial conductance changes, but often necessitates complex modifications.
  • The potential for simple chemical substitution to influence QI and conductance remains an open question.

Purpose of the Study:

  • To investigate if isoelectronic boron-nitrogen (B-N) substitution alone can alter quantum interference (QI) behavior.
  • To explore the impact of B-N substitution on conductance modulation in coronene-based SMJs.
  • To determine if chemical substitution can be a sufficient strategy for controlling QI in molecular junctions.

Main Methods:

  • Utilized density functional theory (DFT) combined with non-equilibrium Green's function (NEGF) methods.
  • Synthetically explored B-N substitution by selectively replacing carbon-carbon double bonds in coronene.
  • Analyzed the effects of B-N substitution at various positions and patterns on molecular orbitals and conductance.

Main Results:

  • Position- and pattern-dependent B-N substitutions were found to strongly perturb molecular orbital symmetry, phases, and energies.
  • These perturbations effectively switched the quantum interference characteristics within the SMJs.
  • Remarkable modulation of conductance was observed due to the altered QI behavior.

Conclusions:

  • Isoelectronic B-N substitution can significantly alter QI behavior in coronene-based SMJs.
  • This chemical strategy provides a powerful tool for modulating conductance through quantum interference.
  • Demonstrates a novel design approach for engineering polyaromatic hydrocarbon-based SMJs with tunable electronic properties.