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

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalNot applicablepeer-review

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Author(s)

  • Jin Xiao
  • Mengqiu Long
  • Xiaojiao Zhang
  • Dan Zhang
  • Hui Xu

Detail(s)

Original languageEnglish
Pages (from-to)4141-4147
Journal / PublicationJournal of Physical Chemistry Letters
Volume6
Issue number20
Publication statusPublished - 15 Oct 2015

Abstract

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-1 s-1 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.

Research Area(s)

  • Boltzmann transport equation, carries mobility, density functional theory, electronic structure, phosphorus nanoribbons

Citation Format(s)

First-Principles Prediction of the Charge Mobility in Black Phosphorus Semiconductor Nanoribbons. / Xiao, Jin; Long, Mengqiu; Zhang, Xiaojiao; Zhang, Dan; Xu, Hui; Chan, Kwok Sum.

In: Journal of Physical Chemistry Letters, Vol. 6, No. 20, 15.10.2015, p. 4141-4147.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalNot applicablepeer-review