TY - JOUR

T1 - Modulating Quantum Interference Between Destructive and Constructive States in Double N‐Substituted Single Molecule Junctions

AU - Chen, Zi‐Zhen

AU - Wu, Shun‐Da

AU - Lin, Jin‐Liang

AU - Chen, Li‐Chuan

AU - Cao, Jing‐Jing

AU - Shao, Xiangfeng

AU - Lambert, Colin J.

AU - Zhang, Hao‐Li

PY - 2023/2/28

Y1 - 2023/2/28

N2 - Quantum interference (QI) plays a crucial role in determining the charge transport in molecular devices. In this work, the efficient modulation of QI in meta-phenylene ethylene oligomer molecular devices by a double N-substitution strategy is demonstrated. By altering the positions of two N atoms in the central ring with respect to the connecting sites, the molecular conductance can be tuned by more than one order of magnitude. Theoretical analysis, including magic ratio theory, orbital rule, and transmission simulations, reveals how the two N atoms synergistically modulate the molecule conductance between destructive QI and constructive QI states. Remarkably, addition of a second N atom does not simple reinforce the effect of the first; in contrast, it may completely cancel the effect of the first. Understanding the complex electronic interplay between the two N atoms in double N-substituted molecules paves a path toward utilization of heterocyclic aromatic hydrocarbons in molecular electronics.

AB - Quantum interference (QI) plays a crucial role in determining the charge transport in molecular devices. In this work, the efficient modulation of QI in meta-phenylene ethylene oligomer molecular devices by a double N-substitution strategy is demonstrated. By altering the positions of two N atoms in the central ring with respect to the connecting sites, the molecular conductance can be tuned by more than one order of magnitude. Theoretical analysis, including magic ratio theory, orbital rule, and transmission simulations, reveals how the two N atoms synergistically modulate the molecule conductance between destructive QI and constructive QI states. Remarkably, addition of a second N atom does not simple reinforce the effect of the first; in contrast, it may completely cancel the effect of the first. Understanding the complex electronic interplay between the two N atoms in double N-substituted molecules paves a path toward utilization of heterocyclic aromatic hydrocarbons in molecular electronics.

KW - Research Article

KW - Research Articles

KW - molecular electronic

KW - nonequilibrium Green's function

KW - quantum interferences

KW - scanning tunneling microscopes

KW - single‐molecule devices

U2 - 10.1002/aelm.202201024

DO - 10.1002/aelm.202201024

M3 - Journal article

VL - 9

JO - Advanced Electronic Materials

JF - Advanced Electronic Materials

SN - 2199-160X

IS - 2

M1 - 2201024

ER -