Electronic Structure and Carrier Mobility in Graphdiyne Sheet and Nanoribbons: Theoretical Predictions
Electronic Structure and Carrier Mobility in Graphdiyne Sheet and Nanoribbons: Theoretical Predictions
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石墨炔片和纳米带中的电子结构和载流子迁移率：理论预测
DOI：
10.1021/nn102472s
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发表时间：
2011-04-01
期刊：
影响因子：
17.1
通讯作者：
Shuai, Zhigang
中科院分区：
文献类型：
--
作者：
Long, Mengqiu;Tang, Ling;Shuai, Zhigang
利用密度泛函理论和带弛豫时间近似的玻尔兹曼输运方程，研究了一种新型碳同素异形体石墨炔的电子结构，并预测了石墨炔在薄片和纳米带上的电荷迁移率。结果表明，石墨烯片是带隙为0.46 eV的半导体。计算得到的平面内电子迁移率在室温下可达10(5)cm(2)/(V s)数量级，而空穴迁移率则要低一个数量级。
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 10(5) cm(2)/(V s) at room temperature, while the hole mobility is about an order of magnitude lower.