物理学报Issue(13)：1-7,7.DOI:10.7498/aps.63.137303
GaAs纳米结点电子输运性质的第一性原理计算*
Calculation of electron transp ort in GaAs nanoscale junctions using first-principles
摘要
Abstract
Electron transport properties of GaAs cluster, which is sandwiched between two semi-infinite Au(100)-3×3 electrodes in four different anchoring configurations (top-top, top-hollow, hollow-top, hollow-hollow), is investigated using the combination of density functional theory and non-equilibrium Green’s function method. We optimize the geometry of junctions at different distances, simulate the breaking process of Au-GaAs-Au junctions, calculate the cohesion energy and conductance of the junctions as functions of distance dz , and obtain the most stable structure when the distances are set at 1.389 nm, 1.145 nm, 1.145 nm, 0.861 nm, respectively. For stable structures, the Ga-As bond lengths of the junctions is 0.222 nm, 0.235 nm, 0.227 nm, 0.235 nm, respectively. The equilibrium conductances are 2.33 G0, 1.20 G0, 1.90 G0, 1.69 G0,respectively. All junctions have large conductance. In the range of voltage from −1.2—1.2 V, the I-V curve of the junctions shows linear characteristics.关键词
电子输运/纳米结点/砷化镓Key words
electron transport/nanoscale junctions/gallium arsenide引用本文复制引用
柳福提,程艳,陈向荣,程晓洪..GaAs纳米结点电子输运性质的第一性原理计算*[J].物理学报,2014,(13):1-7,7.基金项目
国家自然科学基金(批准号:11174214,11204192)、四川省教育厅科研基金(批准号:13ZB0207)和宜宾学院重点科研基金(批准号:2013YY05)资助的课题.@@@@Project supported by the National Natural Science Foundation of China (Grant Nos.11174214,11204192), the Research Project of Education Department of Sichuan Province, China (Grant No.13ZB0207), and the Scientific Research Project of Yibin University, China (Grant No.2013YY05) （批准号:11174214,11204192）
