Investigation of Numerical Transport Models in Protein-Based Molecular Junctions with Cofactors of Diverse Chemical Natures

Abstract The cofactors of proteins dictate the charge transport mechanism across molecular junctions when self-assembled protein monolayers are sandwiched between two metal electrodes. Here, we summarized how the chemical coordination nature of cofactors in various proteins modulates electrical conductance by investigating electronic transport studies across different protein-based molecular junctions under various forces applied under the AFM tip. We have utilized several numerical techniques of electronic transport to analyse the experimentally obtained current–voltage measurements across various protein-based molecular junctions and depicted the origin of electronic modulation in the electrical conductance under different external stimuli. We could also find the origin of electronic conductance modulation under external stimuli at various applied forces by obtaining several analytical transport parameters such as energy barrier, coupling strength, and electrical conductance values. Utilizing density-functional-theory calculations, we further validate that the electronic density of states present in the cofactors within the proteins dominates the electronic transport behaviours across protein-based molecular junctions. Our findings reveal the limiting factor for applying various external stimuli on different proteins, which could be further valuable in bioelectronic applications. We have also found that the organic cofactor containing protein follows all the tunneling mechanism-related numerical transport models and the electronic transport across proteins with pure inorganic cofactors follows Landauer transport formalism.