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Au-Si-Au结点电子输运性质的第一性原理计算
  • ISSN号：1000-3290
  • 期刊名称：《物理学报》
  • 时间：0
  • 分类：O471.1[理学—半导体物理;理学—物理]
  • 作者机构：[1]四川大学物理科学与技术学院,成都610064, [2]宜宾学院物理与电子工程学院,宜宾644000
  • 相关基金：国家自然科学基金（批准号：11174214,11204192）资助的课题~~
作者： 柳福提[1], 程艳[1], 羊富彬[1], 程晓洪[2], 陈向荣[1]
关键词： 硅原子, 电子输运, 密度泛函理论, 非平衡格林函数, silicon atom, electronic transport, density functional theory, non-equilibrium Green＇s function
中文摘要：

采用密度泛函理论和非平衡格林函数相结合的方法对Au（100）-Si-Au（100）系统左侧对顶位、右侧对空位的纳米结点的电子输运性质进行了理论模拟计算,结果得到纳米结点的电导随电极距离（dz）增大而减小.在dz=9.72时,结点的结合能最低,结构最稳定,此时电导为1.227G0（G0=2e2/h）,其电子输运通道主要是Si原子的px,py和pz轨道电子形成的最高占居轨道共振峰;在外偏压下,电流-电压曲线表现出线性特征;随着外加正负电压的增大,电导略有减小,且表现出不对称性的变化.

英文摘要：

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 ,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.

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期刊信息
  • 《物理学报》
  • 北大核心期刊（2011版）
  • 主管单位:中国科学院
  • 主办单位:中国物理学会 中国科学院物理研究所
  • 主编：欧阳钟灿
  • 地址：北京603信箱(中国科学院物理研究所)
  • 邮编：100190
  • 邮箱：apsoffice@iphy.ac.cn
  • 电话：010-82649026
  • 国际标准刊号：ISSN：1000-3290
  • 国内统一刊号：ISSN：11-1958/O4
  • 邮发代号:2-425
  • 获奖情况:
  • 1999年首届国家期刊奖,2000年中科院优秀期刊特等奖,2001年科技期刊最高方阵队双高期刊居中国期刊第12位
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  • 被引量:49876