On the Structural Stability and Optical Properties of Germanium-based Schwarzites: A Density Functional Theory Investigation

Abstract

Since graphene was synthesized the interest for building new 2D and 3D structures based on the carbon allotropes has been growing every day. One of these 3D structures is know as carbon schwarzites. Schwarzites consist of carbon nanostructures possessing the shape of Triply-Periodic Minimal Surfaces (TPMS), which is characterized by a negative Gaussian curvature introduced by the presence of carbon rings with more than six atoms. Some examples of schwarzite families include: primitive (P), gyroid (G) and diamond (D). Previous studies considering different element species of schwarzites have investigated the mechanical, electrical and thermal properties. In this work, we investigated the stability of germanium (Ge) schwarzites using density functional theory with GGA exchange-correlation functional. We chose one structure of each family (P8bal), (G688) and (D688). It was observed that regions usually flat in carbon schwarzites acquires buckled configurations as previously observed on silicene and germanene monolayers. The investigated structures presented a semiconducting bandgap ranging from $0.13$ to $0.27$ eV. We also performed calculations of optical properties within the linear regime, where it was shown that Ge schwarzites structures absorb light from infrared to ultra-violet frequencies. Therefore, our results open new perspectives of materials that can be used in optelectronics devices application.

arXiv comment23 pages, 6 figures

References in corpus (11)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Two and one-dimensional honeycomb structures of silicon and germanium
• Germanene: a novel two-dimensional Germanium allotrope akin to Graphene and Silicene
• Topological Node-Line Semimetal in Three Dimensional Graphene Networks
• Silicon and III-V compound nanotubes: structural and electronic properties
• Elastic and plastic deformation of graphene, silicene, and boron nitride honeycomb nanoribbons under uniaxial tension: A first-principles density-functional theory study
• Mechanical Properties and Fracture Dynamics of Silicene Membranes
• Designing graphene-based nanofoams with nonlinear auxetic and anisotropic mechanical properties under tension or compression
• Thermal conductivity of one-, two- and three-dimensional carbon
• One-dimensional Silicon and Germanium Nanostructures With No Carbon Analogues