物理学报Issue(10)：380-385,6.DOI:10.7498/aps.62.107401
Au-Si-Au结点电子输运性质的第一性原理计算*
First-principles calculations of the electronic transport in Au-Si-Au junctions∗
摘要
Abstract
The transport property of silicon sandwiched between Au (100) and Au (100) is investigated with a combination of density functional theory and non-equilibrium Green’s function method. It is found that the conductance decreases with distance increasing. When dz=9.72 ˚A, the structure of junctions is the most stable and the conductance is 1.227G0 (G0=2e2/h) , which is contributed by the px, py and pz electron orbits of silicon atom. The I-V curve of junctions shows linear characteristics under the external bias vottage. With the increase of an external positive and negative voltage, the conductance decreases slightly, and presents the asymmetry change.关键词
硅原子/电子输运/密度泛函理论/非平衡格林函数Key words
silicon atom/electronic transport/density functional theory/non-equilibrium Green’s function引用本文复制引用
柳福提,程艳,羊富彬,程晓洪,陈向荣†..Au-Si-Au结点电子输运性质的第一性原理计算*[J].物理学报,2013,(10):380-385,6.基金项目
国家自然科学基金(批准号:51006093)资助的课题.@@@@Project supported by the National Natural Science Foundation of China (Grant No.51006093) （批准号:51006093）
