1] State Key Lab of Superhard Materials, Jilin University, Changchun 130012, China [2] Beijing Computational Science Research Center, Beijing 10084, China.
State Key Lab of Superhard Materials, Jilin University, Changchun 130012, China.
Nat Commun. 2014 Apr 16;5:3666. doi: 10.1038/ncomms4666.
Surfaces of semiconductors are crucially important for electronics, especially when the devices are reduced to the nanoscale. However, surface structures are often elusive, impeding greatly the engineering of devices. Here we develop an efficient method that can automatically explore the surface structures using structure swarm intelligence. Its application to a simple diamond (100) surface reveals an unexpected surface reconstruction featuring self-assembled carbon nanotubes arrays. Such a surface is energetically competitive with the known dimer structure under normal conditions, but it becomes more favourable under a small compressive strain or at high temperatures. The intriguing covalent bonding between neighbouring tubes creates a unique feature of carrier kinetics (that is, one dimensionality of hole states, while two dimensionality of electron states) that could lead to novel design of superior electronics. Our findings highlight that the surface plays vital roles in the fabrication of nanodevices by being a functional part of them.
半导体的表面对于电子学至关重要，尤其是当器件缩小到纳米尺度时。然而，表面结构通常难以捉摸，极大地阻碍了器件的工程设计。在这里，我们开发了一种使用结构群体智能自动探索表面结构的有效方法。该方法应用于简单的金刚石（100）表面，揭示了一种具有自组装碳纳米管阵列的意外表面重构。在正常条件下，这种表面的能量与已知的二聚体结构竞争，但在小压缩应变或高温下则更为有利。相邻管之间的有趣的共价键合创造了载流子动力学的独特特征（即空穴态的一维性，而电子态的二维性），这可能导致优异电子学的新设计。我们的发现强调了表面在纳米器件制造中的重要作用，因为它是器件的一个功能部分。
