First-principles study of the electronic transport properties in (GaAs)_n () nanocluster-based molecular junctions

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• 作者：Daoli Zhang^a ; ^b ; ^{zhang_daoli@mail.hust.edu.cn} ; Yuanlan Xu^a ; Jianbing Zhang^a ; ^b ; Xiangshui Miao^a ; ^b
• 关键词：GaAs nanocluster ; Molecular device ; Negative differential resistance
• 刊名：Physics Letters A
• 出版年：2012
• 出版时间：1 October, 2012
• 年：2012
• 卷：376
• 期：45
• 页码：3272-3276
• 全文大小：875 K

文摘

In this program the geometric structures and electronic transport properties of a series of (GaAs)_n () clusters are comparatively studied using non-equilibrium Green?s function (NEGF) combined with density functional theory (DFT). It is find that all the GaAs nanocluster-based molecular junctions show metallic behavior at low biases () while negative differential resistance (NDR) appears at a certain high bias range. Our calculation shows that the current of (GaAs)₃ nanocluster-based molecular junction is almost the smallest at any bias. The mechanisms of the current-voltage characteristics of all the three molecular junctions are proposed.