Su ShaoLong, Gong Jian, Fan Zhi-Qiang
School of Physical Science and Technology, Inner Mongolia University Hohhot 010021 People's Republic of China
School of Physics and Electronic Science, Changsha University of Science and Technology Changsha 410114 People's Republic of China
RSC Adv. 2018 Sep 5;8(55):31255-31260. doi: 10.1039/c8ra05691a.
Using first principles density functional theory, we perform a systematic study of the band structures of passivated zigzag phosphorene nanoribbons (ZPNRs) and the transport properties of in-plane metal-semiconductor junctions. It is found that the ZPNR passivated by H, Cl or F atoms is a semiconductor, and the ZPNR passivated by C, O or S atoms is a metal. Therefore, ZPNRs with different passivated atoms can be fabricated into an in-plane metal-semiconductor junction. The calculated current-voltage characteristics indicate that these in-plane metal-semiconductor junctions can exhibit excellent rectification behavior. More importantly, we find that the type of passivated atom plays a very important role in the rectification ratio of this in-plane metal-semiconductor junction. The findings are very useful for the further design of functional nanodevices based on ZPNRs.
利用第一性原理密度泛函理论，我们对钝化锯齿形磷烯纳米带（ZPNRs）的能带结构以及面内金属 - 半导体结的输运性质进行了系统研究。研究发现，被H、Cl或F原子钝化的ZPNR是半导体，而被C、O或S原子钝化的ZPNR是金属。因此，具有不同钝化原子的ZPNRs可被制备成面内金属 - 半导体结。计算得到的电流 - 电压特性表明，这些面内金属 - 半导体结可表现出优异的整流行为。更重要的是，我们发现钝化原子的类型在这种面内金属 - 半导体结的整流比中起着非常重要的作用。这些发现对于基于ZPNRs的功能性纳米器件的进一步设计非常有用。
