New stable crystal structures of C and GeC2 predicted from first-principles calculations

TL;DR

This paper predicts two new stable 3D crystal structures of carbon and GeC2 using first-principles calculations, revealing their stability, electronic properties, and potential applications.

Contribution

The study introduces novel 3D crystal structures of C and GeC2 with unique features, predicted via DFT, and assesses their stability and electronic properties.

Findings

C allotrope is a wide-bandgap semiconductor.

Both structures are thermodynamically stable.

The C allotrope has low mass density and high stability.

Abstract

Two novel three-dimensional (3D) crystal structures of carbon (C) and germanium carbide (GeC2) were predicted using first-principles density-functional theory (DFT) calculations. These newly discovered 3D carbon allotrope and GeC2 are in the space group of Fmmm (space group number 69). Their crystal structures have unique tetragonal/hexagonal rings formed by either C or Ge/C atoms. Both structures were proven to be thermodynamically stable through the phonon spectrum calculations. The C allotrope is a semiconductor with a wide band gap of 3.65 eV predicted by the hybrid density functional HSE06 method, while GeC2 is metallic. The new C allotrope has a low mass density of 2.84 g/cm3. More importantly, it is proven to be energetically stable with cohesive energy less than -7.5 eV/atom which is lower than many other carbon allotropes implying the possibility to be fabricated in lab. Such a carbon crystal structure with a low mass density and wide band gap once synthesized would have wide applications in gas adsorption sensors and photo-electronic devices.