Electronic and Transport Properties of Ti2CO2 MXene Nanoribbons

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• 作者：Yuhong Zhou ; Kan Luo ; Xianhu Zha ; Zhen Liu ; Xiaojing Bai ; Qing Huang ; Zhansheng Guo ; Cheng-Te Lin ; Shiyu Du
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：August 4, 2016
• 年：2016
• 卷：120
• 期：30
• 页码：17143-17152
• 全文大小：1007K
• 年卷期：0
• ISSN：1932-7455

文摘

Using first-principles calculations, the electronic structures and electron transport properties of zigzag and armchair O-functionalized Ti₂C MXene nanoribbons are examined in this work. We demonstrate that the energy gaps in patterned Ti₂CO₂ nanoribbons can be tuned by appropriate designs of crystallographic orientation and widths. The Ti₂CO₂ nanoribbons along the zigzag direction with width parameter larger than six show zero or very low band gaps, while band gaps are opened for Ti₂CO₂ nanoribbons with armchair-shaped edges. The electronic transport properties for the devices of Ti₂CO₂ nanoribbons with various widths are investigated using nonequilibrium Green’s functions, and the current–voltage characteristics of the devices are predicted. The current calculations reveal that some of these devices may have a nonlinear feature as well as negative differential resistance behaviors. The zigzag and armchair Ti₂CO₂ nanoribbon devices show different current–voltage curves. There are onset biases for armchair Ti₂CO₂ nanoribbons so that the current is generated due to the band gaps but not for most of the zigzag nanoribbons. The corresponding mechanisms for the variation of electronic band gaps and electronic transport properties are discussed. Based on their excellent carrier mobilities reported for the Ti₂CO₂ MXene and the negative differential resistance effect found in this work, the Ti₂CO₂ nanoribbon systems might find promising applications in nanoelectronic devices.