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

Abstract

High mechanical strength, excellent thermal and electrical conductivity, and tunable properties make two-dimensional (2D) materials attractive for various 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 unchanged under the influence of mechanical strain, preserving its initial characteristic of having a direct bandgap. This behavior offers opportunities for these materials in various vital applications in photodetectors, solar cells, LEDs, pressure and strain sensors, energy storage, and quantum computing. The mechanical strain tolerance of pristine and fully hydrogenated ψ-graphene is observed to be −17% to +17%, while for ψ-graphone, it lies within the strain span of −16% to +16%.

Keywords

• 2d materials
• defects
• dft
• graphene
• ψ-graphene
• strain