Mechanical properties of graphdiyne sheet

• Published in: Physica. B, Condensed matter Vol. 407; no. 22; pp. 4436 - 4439
• Main Author: Pei, Yang
• Format: Journal Article
• Language: English
• Published: Kidlington Elsevier B.V 15-11-2012; Elsevier
• Subjects: Condensed matter; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Elastic; Elasticity, elastic constants; Electronic properties; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Electronic structure of nanoscale materials : clusters, nanoparticles, nanotubes, and nanocrystals; Exact sciences and technology; Graphdiyne; Mathematical analysis; Mechanical; Mechanical and acoustical properties of condensed matter; Mechanical properties; Mechanical properties of solids; Orbitals; Physics; Strain; Graphdiyne; Elastic; Mechanical; Strain; Band structure; Energy gap; Total energy; Electronic structure; Elasticity; Chemical bonds; Density functional method
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/j.physb.2012.07.026

The influences of strain to the energetic and electronic properties of graphdiyne are investigated based on first-principles calculations. The elastic parameters of graphdiyne are determined by total energy calculation. Compared to graphyne, graphdiyne is softer because it has less C–C bonds. Moreover, the band gap of graphdiyne is tunable under uniform strain. It monotonously increases with increasing strain value, which originates from the decreased orbital overlap between C atoms when strain increases.