Supplementary data for Indigo-Based Molecular Junctions

Description

Halogen-substituted indigo derivatives exhibit tunable electronic properties, enhanced π–π stacking, and efficient charge transport, positioning Indigo-Br as a promising candidate for eco-friendly OFET applications.

Steps to reproduce

All molecular-level calculations were carried out at the PBEPBE/Def2-SVP level of theory 41–43 using the Gaussian 09 software package. 44 Since the PBEPBE functional lacks dispersion correction, the PBEPBE-D3BJ variant was also utilized to capture dispersion interactions, calculated as the energy difference between PBEPBE and PBEPBE-D3BJ.

Institutions

• Ferdowsi University of Mashhad

  Razavi Khorasan, Mashhad

Categories

Funders

• Ferdowsi University of Mashhad

  Razavi Khorasan, Mashhad

  Grant ID: 2/52116

Licence