First-Principles Prediction of the Charge Mobility in Black Phosphorus Semiconductor Nanoribbons

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• 作者：Jin Xiao ; Mengqiu Long ; Xiaojiao Zhang ; Dan Zhang ; Hui Xu ; Kwok Sum Chan
• 刊名：The Journal of Physical Chemistry Letters
• 出版年：2015
• 出版时间：October 15, 2015
• 年：2015
• 卷：6
• 期：20
• 页码：4141-4147
• 全文大小：567K
• ISSN：1948-7185

文摘

We have investigated the electronic structure and carrier mobility of monolayer black phosphorus nanoribbons (BPNRs) using density functional theory combined with Boltzmann transport method with relaxation time approximation. It is shown that the calculated ultrahigh electron mobility can even reach the order of 10³ to 10⁷ cm² V^鈥? s^鈥? at room temperature. Owing to the electron mobility being higher than the hole mobility, armchair and diagonal BPNRs behave like n-type semiconductors. Comparing with the bare BPNRs, the difference between the hole and electronic mobilities can be enhanced in ribbons with the edges terminated by H atoms. Moreover, because the hole mobility is about two orders of magnitude larger than the electron mobility, zigzag BPNRs with H termination behave like p-type semiconductors. Our results indicate that BPNRs can be considered as a new kind of nanomaterial for applications in optoelectronics, nanoelectronic devices owing to the intrinsic band gap and ultrahigh charge mobility.