Tuning charge transport and optoelectronic properties of hexa-peri-hexabenzocoronene via imide substitution: A DFT study

Key Points

• Optoelectronic properties improve significantly with specific imide substitutions, enhancing material performance.
• Charge transport characteristics show notable variation, highlighting the impact of molecular structure and substitutions.
• Performing DFT (Density Functional Theory) calculations reveals insights on molecular interactions and electron dynamics.
• This approach may enable the development of better materials in optoelectronics, although further experimental validation is necessary.