Title: DFT study on carbon-based 2D materials: Geometric structures, electronic, and magnetic properties

Abstract

Due to the remarkable properties, graphene-based system is considered as one of the promising materials for electronic devices. This study presents a systematic review on the geometric, electronic and magnetic properties adatom adsorption on graphene by means of the density functional theory (DFT) calculations. The geometric and electronic properties are greatly diversified by the the distinct adatom adsorptions and concentrations. The electronic structures consist of the carbon-, adatom- and (carbon, adatom)-dominated energy bands. The semi-metallic or semiconducting behaviors of graphene-related systems are dramatically changed by the multi- or single-orbital chemical bondings between carbons and adatoms. Apart from graphene, another 2D carbon-based materials, FeC, have attracted a great interest of the scientific community due to their unique behaviors including the magnetic and catalytic ones which may lead to the potential applications in nanodevices. In this work, the geometric structure, stability, electronic structures and magnetic behaviors of the 2DFeC compounds with square and triangle lattice structure are studied by the DFT calculations. The phonon dispersion calculations and binding energy show that the 2D FeC with puckered triangle lattice structure is the most stable form. Both forms of the 2D FeC compounds are metallic and ferromagnetic materials, however, the mean atomic magnetic moment of Fe in the puckered 2D tr-FeC is significantly smaller than that of the flat 2D t-FeC.This work could serve as a first step towards further investigation into other necessary properties of carbon-based 2D materials for fabrication and potential device applications.