The Effect of Element Composition on the Structural and Electronic Properties of Carbon, Silicon, Silicon Carbide, and Boron Nitride Gyroid Schwarzites

TL;DR

This study investigates how element composition affects the structural, electronic, and optical properties of gyroid schwarzites made from various elements, revealing potential for optoelectronic applications.

Contribution

It provides a comprehensive DFT analysis of non-carbon schwarzites, highlighting their stability and electronic properties across different elements, which was previously unexplored.

Findings

All structures are thermally stable up to 1000 K.

Most structures, except carbon, are semiconductors.

Optical properties vary with element, suitable for optoelectronic devices.

Abstract

Schwarzites are porous structures that present negative Gaussian curvatures. Although initially proposed for carbon, in principle, schwarzites of other elements are possible. In this work, we have carried out a detailed investigation of the effect of element composition (C, Ge, Si, SiC, and BN) on the structural, electronic and optical properties of a gyroid schwarzite structure, the so-called G688. The DFT simulations were carried out using the well-known SIESTA code. Our results showed that formation energy values are in similar range of other related allotrope structures and are thermally stable (up to 1000~K). From the electronic analyses, our results indicate that all structures, except the carbon one, present semiconductor characteristics. From the optical properties, except for the infrared region where only silicon and germanium show some absorption, the other structures exhibit optical activity only in the visible and ultra-violet regions, and all of them have large refractive index values. For reflectivity, except for Si and Ge schwarzites that reflect almost 40\% of light, the other schwarzites exhibit low reflectivity. These characteristics make them good candidates for optoelectronic applications, such as infrared/ultraviolet absorbers, and ultraviolet blockers.