Forth-back oscillated charge carrier motion in dynamically disordered hexathienocoronene molecules: a theoretical...

Area of Science:

• Materials Science
• Computational Chemistry
• Organic Electronics

Background:

• Hexathienocoronene (HTC) derivatives are promising organic semiconductors.
• Understanding charge transport mechanisms is crucial for electronic device performance.

Purpose of the Study:

• To investigate the charge transport properties of hexathienocoronene (HTC) based molecules.
• To elucidate the charge transport mechanism influenced by molecular structure and electronic properties.

Main Methods:

• Electronic structure calculations were employed.
• Kinetic Monte Carlo simulations were used to model charge carrier oscillations.
• Key charge transport parameters were computed, including charge transfer rate, mobility, and hopping conductivity.

Main Results:

• Ethyl-substituted HTC demonstrates high hole and electron hopping conductivity (415 and 894 S cm(-1)).
• Unsubstituted HTC exhibits low hole mobility (0.06 cm(2) V(-1) s(-1)) attributed to a large effective mass (1.42 × 10(-28) kg).
• Degeneracy pressure analysis revealed that degeneracy levels facilitate charge transfer.

Conclusions:

• Site energy differences in disordered systems are critical for unidirectional charge transport.
• Molecular substitution, like ethyl groups, significantly enhances charge transport properties in HTC-based materials.
• Theoretical insights guide the design of advanced organic electronic materials.