The Electron Transport Properties Of 2D Si₁P₁ Molecular Junctions

This paper first presents the concept of molecular devices and the important study of experiment and theory.Second,we focus on the method of elastic-scattering Green's function which study the electronic transport of molecular devices,and calculate the cuttent formula theoretically in different dimensions.Last we calculate the electronic transport character of monolayer and bilayer silicon phosphide?Si₁P₁?on the basic of the theory introduced in Chapter Two.The successful exfoliation of monolayer graphene in 2004 ignited broad interest of two-dimensional?2D?materials worldwide.However,the zero-band gap limts its application.Therefore researchers have committed to explore new 2D semiconducting materials in the last few years.Recently,researchers have discovered several 2D Si_xP_y in theory.Meanwhile inspired by graphene,we assume a new monolayer Si₁P₁.The research on the electronic transport of silicon phosphide is blank at present.This inspired us to explore silicon phosphide?Si₁P₁?molecules electronic properties.Therefore based on elastic-scattering Green's function,electronic-transport properties of 2D monolayer and bilayer Au-Si₁P₁-Au molecular junctions are studied by means of generalized quantum chemical approach.The calculation of electronic structure and geometric structure optimization are carried out on the basic of hybrid density function theory.The calculations of structural optimization and electronic structure are carried out at the hybrid density functional theory?DFT?B3LYP with the basis set is LANL2DZ using the Gaussian 09package.Then the I-V characteristics of the monolayer and bilayer Au-Si₁P₁-Au molecular junctions are calculated by Quantum Chemistry for Molecular Electronic?QCME?program.Moreover,the calculated current-voltage characteristics indicate that monolayer molecular junction provides constant output current over a wide voltage range and current of bilayer molecular junction is always higher.Therefore Si₁P₁ molecular junctions might have potential applications prospect in constant-current molecular device.