Semiconductor to Metal to Half-Metal Transition in Pt-Embedded Zigzag Graphene Nanoribbons

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• 作者：Xiaohui Hu ; Neng Wan ; Litao Sun ; Arkady V. Krasheninnikov
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：July 24, 2014
• 年：2014
• 卷：118
• 期：29
• 页码：16133-16139
• 全文大小：508K
• ISSN：1932-7455

文摘

The electronic and magnetic properties of Pt-embedded zigzag graphene nanoribbons (Pt鈥揨GNRs) are investigated using density-functional theory calculations. It is found that Pt鈥揨GNRs exhibit a semiconductor鈥搈etal鈥揾alf-metal transition as the position of Pt substitutional impurities in the ribbon changes from the center to edge sites. This behavior can be attributed to the interaction between Pt impurities and edge states of ZGNRs, which governs the electron occupation of the edge states. The transition always occurs independent of ribbon width. However, Pt impurity concentration is important for obtaining this transition. Our results demonstrate that Pt鈥揨GNRs can be used as versatile electronic devices.