Electron Transport through a Silicon Atomic Chain

【摘要】 Tie electron transport properties of a silicon atomic chain sandwiched between Au（100） leads are investigated by using the density functional theory combined with the non-equilibrium Green’s function method.The breaking process of Au-Si4-.Au nanoscale junctions is simulated.The conductance and the corresponding cohesion energy as a function of distance d_z are obtained.With the increase of distance,the conductance decreases.When d_z = 18.098 A,there is a minimum value of cohesion energy.The nanoscale structure of junctions is most stable,and the equilibrium conductance is 1.71G₀（G₀ = 2e² /h） at this time.The Ⅰ-Ⅴ curves of junctions at equilibrium position show linear characteristics.更多还原

【Abstract】 Tie electron transport properties of a silicon atomic chain sandwiched between Au（100） leads are investigated by using the density functional theory combined with the non-equilibrium Green’s function method.The breaking process of Au-Si4-.Au nanoscale junctions is simulated.The conductance and the corresponding cohesion energy as a function of distance d_z are obtained.With the increase of distance,the conductance decreases.When d_z = 18.098 A,there is a minimum value of cohesion energy.The nanoscale structure of junctions is most stable,and the equilibrium conductance is 1.71G₀（G₀ = 2e² /h） at this time.The Ⅰ-Ⅴ curves of junctions at equilibrium position show linear characteristics.更多还原