Charge mobility of discotic mesophases: a multiscale quantum and classical study

Area of Science:

• Materials Science
• Computational Chemistry
• Condensed Matter Physics

Background:

• Discotic mesophases, derived from hexabenzocoronene, are promising organic materials for electronic applications.
• Understanding charge transport is crucial for optimizing device performance.

Purpose of the Study:

• To establish a correlation between molecular structure and charge mobility in hexabenzocoronene derivatives.
• To validate a multiscale simulation approach for describing charge transport in organic materials.

Main Methods:

• Utilizing a combination of electronic structure calculations, molecular dynamics, and kinetic Monte Carlo simulations.
• Employing an ab initio approach for high-accuracy theoretical descriptions.

Main Results:

• A clear correlation was identified between the molecular structure of discotic mesophases and their charge mobility.
• The multiscale simulation strategy accurately predicted charge transport properties.

Conclusions:

• The study successfully links molecular design to charge transport characteristics in organic electronic materials.
• The validated multiscale approach offers a powerful tool for the *ab initio* design and prediction of organic semiconductor performance.