Theoretical design of porous dodecagonal germanium carbide (d-GeC) monolayer

Abstract

Porous nanosheet materials have recently emerged as attractive candidates to serve as nanofiltration membranes. Through first-principles calculations based on density functional theory (DFT) calculations, we propose a new porous dodecagonal GeC (d-GeC) monolayer. We show that the d-GeC monolayer exhibits excellent energetic, mechanical, dynamic, and thermal stabilities. The d-GeC monolayer shows semiconducting properties with an indirect band gap of 1.73 eV (2.53 eV) PBE(HSE06). We also show that the d-GeC monolayer can serve as a good membrane for molecular and atomic permeation due to its low value of estimated diffusion energy barriers. Our results demonstrate the potential of the d-GeC monolayer for the design of nanofiltration membrane technology.