The 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 bre...The 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 dz are obtained.With the increase of distance,the conductance decreases.When dz=18.098 A,there is a minimum value of cohesion energy.The nanoscale structure of junctions is most stable,and the equilibrium conductance is 1.71G_(0)(G_(0)=2e^(2)/h)at this time.The I–V curves of junctions at equilibrium position show linear characteristics.展开更多
Contact geometry and electronic transport properties of a silicon atom sandwiched between Au electrodes in three different anchoring configurations are investigated by using the density functional theory combined with...Contact geometry and electronic transport properties of a silicon atom sandwiched between Au electrodes in three different anchoring configurations are investigated by using the density functional theory combined with the non?equilibrium Green function method.We simulate the nanoscale junction breaking process and calculate the corresponding cohesion energy,obtain the equilibrium conductance and the projected density of states of junctions in an optimal postion.We also calculate the conductance and the current of junctions at the equilibrium position under small bias voltage.It is found that all junctions have large conductance and show a linear I–V relationship,but the current and conductance of a hollow-hollow configuration is always the biggest under the voltage range of-1.2 V~1.2V.The calculated results proved that the coupling morphology of a silicon atom connected with electrodes has an important effect on the electronic transport properties of the nanoscale junction.展开更多
基金Support by the National Natural Science Foundation of China under Grant Nos 11174214 and 11204192the Research Project of Education Department in Sichuan Province under Grant No 13ZB0207.
文摘The 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 dz are obtained.With the increase of distance,the conductance decreases.When dz=18.098 A,there is a minimum value of cohesion energy.The nanoscale structure of junctions is most stable,and the equilibrium conductance is 1.71G_(0)(G_(0)=2e^(2)/h)at this time.The I–V curves of junctions at equilibrium position show linear characteristics.
基金Supported by the National Natural Science Foundation of China under Grant Nos 11174214 and 11204192the Research Project of Education Department in Sichuan Province under Grant No 13ZB0207.
文摘Contact geometry and electronic transport properties of a silicon atom sandwiched between Au electrodes in three different anchoring configurations are investigated by using the density functional theory combined with the non?equilibrium Green function method.We simulate the nanoscale junction breaking process and calculate the corresponding cohesion energy,obtain the equilibrium conductance and the projected density of states of junctions in an optimal postion.We also calculate the conductance and the current of junctions at the equilibrium position under small bias voltage.It is found that all junctions have large conductance and show a linear I–V relationship,but the current and conductance of a hollow-hollow configuration is always the biggest under the voltage range of-1.2 V~1.2V.The calculated results proved that the coupling morphology of a silicon atom connected with electrodes has an important effect on the electronic transport properties of the nanoscale junction.
