Electronic Structure and Carrier Mobility in Graphdiyne Sheet and Nanoribbons: Theoretical Predictions

详细信息    查看全文

• 作者：Mengqiu Long ; Ling Tang ; Dong Wang ; Yuliang Li ; Zhigang Shuai
• 刊名：ACS Nano
• 出版年：2011
• 出版时间：April 26, 2011
• 年：2011
• 卷：5
• 期：4
• 页码：2593-2600
• 全文大小：1088K
• 年卷期：0
• ISSN：1936-086X

文摘

Using density functional theory coupled with Boltzmann transport equation with relaxation time approximation, we investigate the electronic structure and predict the charge mobility for a new carbon allotrope, the graphdiyne for both the sheet and nanoribbons. It is shown that the graphdiyne sheet is a semiconductor with a band gap of 0.46 eV. The calculated in-plane intrinsic electron mobility can reach the order of 10⁵ cm²/(V s) at room temperature, while the hole mobility is about an order of magnitude lower.