Theoretical simulations were designed by first principles approach of density functional theory to investigate the structural and optoelectronic properties of different structural classes of perylene; isolated perylene, diindeno[1,2,3cd:1′,2′,3′-lm]perylene (DIP) molecule and DIP molecular crystal. | Structure-dependent optoelectronic properties of perylene di-indenoperylene DIP isolated molecule and DIP molecular crystal