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

• Published in: Materials letters Vol. 304; p. 130590
• Main Authors: Shaikh, Monirul, Ghosh, Soumyajit, Ghosh, Saurabh
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.12.2021; Elsevier BV
• Subjects: [formula omitted] stacking; Crystal structure; Crystallography; Density functional theory; DFNA-crystal; DFT calculations; Elastic properties; First principles; Materials science; Mathematical analysis; Stacking; Strain analysis; DFNA-crystal; π⋯π stacking; DFT calculations
• DOI: 10.1016/j.matlet.2021.130590
• ISSN: 0167-577X

•DFNA molecular crystal is studied with DFT techniques.•Strain-engineering is implemented for structural properties.•Also, we investigated electronic properties upon strain.•The DFNA crystal is found to be a structural buffer in nature. 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.