Edge Chemistry Effects on the Structural, Electronic, and Electric Response Properties of Boron Nitride Quantum Dots

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• 作者：Dana Krepel ; Lena Kalikhman-Razvozov ; Oded Hod
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：September 11, 2014
• 年：2014
• 卷：118
• 期：36
• 页码：21110-21118
• 全文大小：661K
• ISSN：1932-7455

文摘

The effects of edge hydrogenation and hydroxylation on the relative stability and electronic properties of hexagonal boron nitride quantum dots (h-BNQDs) are investigated. Zigzag edge hydroxylation is found to result in considerable energetic stabilization of h-BNQDs as well as a reduction of their electronic gap with respect to their hydrogenated counterparts. The application of an external in-plane electric field leads to a monotonous decrease of the gap. When compared to their edge-hydrogenated counterparts, significantly lower field intensities are required to achieve full gap closure of the zigzag edge hydroxylated h-BNQDs. These results indicate that edge chemistry may provide a viable route for the design of stable and robust electronic devices based on nanoscale hexagonal boron-nitride systems.