Strain-induced bandgap engineering in 2D ψ-graphene materials: a first-principles study

• Kamal Kumar,
• Nora H. de Leeuw,
• Jost Adam and
• Abhishek Kumar Mishra

Beilstein J. Nanotechnol. 2024, 15, 1440–1452, doi:10.3762/bjnano.15.116

• applications. However, the metallic nature of these materials restricts their applications in specific domains. Strain engineering is a versatile technique to tailor the distribution of energy levels, including bandgap opening between the energy bands. ψ-Graphene is a newly predicted 2D nanosheet of carbon

• atoms arranged in 5,6,7-membered rings. The half and fully hydrogenated (hydrogen-functionalized) forms of ψ-graphene are called ψ-graphone and ψ-graphane. Like ψ-graphene, ψ-graphone has a zero bandgap, but ψ-graphane is a wide-bandgap semiconductor. In this study, we have applied in-plane and out-of

• -plane biaxial strain on pristine and hydrogenated ψ-graphene. We have obtained a bandgap opening (200 meV) in ψ-graphene at 14% in-plane strain, while ψ-graphone loses its zero-bandgap nature at very low values of applied strain (both +1% and −1%). In contrast, fully hydrogenated ψ-graphene remains