Strain engineered structural and electronic properties of an organic-crystal through first-principles calculations

Abstract We use first-principles density functional theory (DFT) calculations to investigate the effects of strain on the properties of elastic organic 2, 6-dichlorobenzylidene-4-fluoro-3-nitroaniline (DFNA) crystal. Our results from DFT calculations are in agreement with the recent experimental results of elastic DFNA crystal. The systematic calculations on the criss-cross arrangement of the crystal show that π ⋯ π stacking along with weak and dispersive non-covalent interactions play a pivotal role in stabilizing the structure. We consider the following interactions, namely type-I Cl ⋯ Cl interaction, type-II F ⋯ Cl interaction, and C–H ⋯ O interaction, and investigate how the interactions are tuned subject to strain. Also, we investigate the modification of the π ⋯ π stacking along crystallographic a axis in the criss-cross packing upon the strain.