Computational Researches On The Physical And Chemical Performance Of Two-Dimensional Inorganic Nanostructures

Since Geim et al. synthesized graphene in experiment in2004, a research boom on two-dimensional (2D) inorganic nanomaterials was sparked in the whole world.In experiments many novel2D materials have been prepared. However, in experiment researches many problems are hard to solve, such as preparing large scale nanostructures, measuring physical and chemical properties for some materials, synthesizing some expected materials. To give answers for these problems, it is necessary to use theoretical method to investigate the structures and performances for nanomaterials. At the same time, theoretical method could point the inherent principle in materials’properties for deeply understanding and exploring materials’properties and performances. In this paper, we investigate the physical and chemical properties for some2D inorganic nanomaterials by density functional theory (DFT) method.g-C3N3is a graphene-like CN material with natural nanopores. The energy barrier for H2passing through g-C3N3is much lower than the energy barriers for CO, N2, and CH4permeation which means that g-C3N3has H2selectivity. Comparing with traditional C and Si membranes, g-C3N3owns a higher H2purification performance. At the same time, g-C3N3is not easily poisoned since there are no dangling bonds around the holes.Transition metal disulfide (TMD, including MoS2, WS2, MoSe2, and WSe2) nanosheets and MXene nanosheet (Sc2CF2) are hot star materials in recent years. Integrating TMD and MXene materials as bilayer heterostructure materials by van der Waals interaction makes the band gaps decrease as an average value as approximate1.0eV. At the same time by stretching/compressing, the band gaps of heterostructures would enlarge/decrease. As a whole, making bilayer nanostructures could generate tunable band structures bilayer matierials for electronic device applications.Recently SnSe single layer nanosheet was prepared in experiment. SnSe monolayer is an indirect band gap semiconductor material with visible light adsorption. Therefore the SnSe monolayer is a candidate photoelectricity material. By stretching/compressing the band gap of SnSe monolayer would enlarge/decrease for electronic device applications.Germanene is a graphene-like carbon family single layer material. The adsorption interaction of Li atom and germanene is strong. However the transport of Li atom on germanene needs low energy, meaning that germanene has nice Li storage performance. In a word germanene is a candidate Li-ion battery anode material.