Electric field effects on the performance of a candidate multipole molecular switch: a quantum computational study

Area of Science:

• Computational chemistry and materials science.
• Investigating molecular switches for nanoelectronic applications.

Background:

• Organic molecules are promising for nanoelectronic circuits.
• Molecular switches require precise control over electronic properties.

Purpose of the Study:

• To study the structural and electronic responses of di(4-nitro-2-methylenamine phenyl) diazene to external electric fields.
• To evaluate its potential as a molecular switch in nanoelectronic devices.

Main Methods:

• Density functional theory (DFT) using the B3LYP/6-31G* method.
• Explicit inclusion of external electric fields in the Hamiltonian.
• Analysis of thermodynamic functions, electronic spatial extent, dipole moments, and natural bond orbital atomic charges.

Main Results:

• Thermodynamic properties and electronic spatial extent showed minimal changes.
• Electric dipole moments exhibited significant sensitivity to electric fields, enhancing electrode interactions.
• External fields altered atomic charges and increased HOMO/LUMO energies while decreasing the HOMO-LUMO gap.

Conclusions:

• The molecule's dipole moment and charge distribution are controllable via external electric fields.
• This control mechanism, utilizing push-pull effects, is crucial for molecular switch functionality.
• The findings suggest potential for designing advanced nanoelectronic devices based on this molecular switch.