Abdullahi Yusuf Zuntu, Ersan Fatih
Department of Physics, Faculty of Science, Kaduna State University P.M.B. 2339 Kaduna State Nigeria
Department of Physics, Aydin Adnan Menderes University Aydin 09010 Turkey
RSC Adv. 2023 Jan 23;13(5):3290-3294. doi: 10.1039/d2ra07841d. eCollection 2023 Jan 18.
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.
多孔纳米片材料最近已成为用作纳滤膜的有吸引力的候选材料。通过基于密度泛函理论（DFT）计算的第一性原理计算，我们提出了一种新型的多孔十二边形GeC（d-GeC）单层。我们表明，d-GeC单层具有出色的能量、机械、动态和热稳定性。d-GeC单层表现出半导体特性，其间接带隙为1.73 eV（PBE）（2.53 eV，HSE06）。我们还表明，由于其估计的扩散能垒值较低，d-GeC单层可以用作分子和原子渗透的良好膜。我们的结果证明了d-GeC单层在纳滤膜技术设计方面的潜力。
