A Novel T-C₃N And Its Application In Seawater Desalination

T-carbon is another three-dimensional new structure of carbon following graphite and diamond,which is a semiconductor with 2.201eV direct band gap.In recent years,it has been widely studied on changing semiconductor properties by doping atoms on semiconductors.In this work,a stable new type of carbon-nitride allotrope was found in the process of doping atoms in T-carbon.It is a layered structure composed of a tetrahedron of C₃N,so it is named T-C₃N.In this work,the stability of the structure was confirmed by the ab-initio calculation,and the most stable stacking form of the structure was determined by comparing the energy differences caused by different stacking forms.T-C₃N is an semiconductor with a 5.542 eV large indirect band gap?it can also be seen as an insulator?,according our hybrid functional calculation.When we separated the monolayer structure from its three-dimensional structure,the new structure has the direct band gap of 5.741 eV.Then,we found that the extremely suitable pore size?5.50??on T-C₃N monolayer.This property shows a good application prospect in the filtration and penetration of water.Then,the adsorption and permeability process of water molecules on the T-C₃N was further studied,and it was found that it has a good water permeability,and the appropriate pore size is just enough to filter out inorganic salt ions and organic pollutants in the water.The negative charged N atoms on T-C₃N surface can help the anion rejection and weaken the hydrogen bonds in a water cluster.The suitable pore size,high in-plane pore density,uniform pore distribution,very thin thickness,negative charged surface,and excellent mechanic properties,such merits imply that monolayer T-C₃N could have a high water permeability and selectivity,which make this material has the promising application potential in seawater desalination and water purification.