First-principles Study Of The Physical Properties Of Phosphorene

In this paper,the first-principle method based on density functional theory is employed to study the effect of different doping(Group ⅠA:Li,Na,K,Rb,Cs;Group ⅡA:Be,Mg,Ca,Sr,Ba;Group Ⅷ:Ni,Pd,Pt;Group ⅠB:Cu,Ag,Au)in two-dimensional material Phosphorene(Black Phosphorus(BP))on its structural stability,energy bands,electron density difference,and Bader electrons,etc.Then the absorption of molecules(H2S,HCl,HF,F2,Cl2,NO and N2)on Au-doped BP has been studied.The structural stability,energy bands structure,differential charge distribution,and Bader electron were systematically studied.Finally,the properties of Au/Pd/Pt-doped BP with adsorption of small molecules(H2O,O2 and H2)were also investigated.Firstly,the ⅠA or ⅡA elements doping BP displays similar performance that the smaller the doping atom number of the same group,the lower the total energy and the binding energy after doping and the more stable is.The system doped with Ⅷ group is ferromagnetic.The Pt-BP structure is the most stable among the all doped systems.The doping systems are all semiconductors.The direct bandgap semiconductors include BP,Be-BP,Pd-BP,Pt-BP and Au-BP,and the rest are indirect bandgap semiconductors.The Pd,Pt and Au doping atoms are gained electronic,among them Pt is the strongest.Ni,Cu and Ag are weakly lossed electronic.ⅠA or ⅡA shows strong loss of electron.There are electrons aggregated between the phosphorus atoms,which stabilizes the system.Secondly,the molecules(HCl,HF,F2,Cl2,NO and N2)shows adsorptivity on Au-BP doping system except H2S.The interaction between F2 and Au-BP is the strongest.In the adsorption process,a large amount of electrons accumulating around the small molecules to achieve chemical adsorption.The gain or loss of electrons for Au is complex.Thirdly,BP and Au/Pd/Pt-doped BP exhibites adsorptivity for small molecules(H2O,H2 and O2):The adsorption ability of O2 is stronger,while that of H2 is weaker.Pd/Pt/Au doping systems shows electronegativity.