title: First-Principles Prediction of the Charge Mobility in Black Phosphorus Semiconductor Nanoribbons.
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 10(3) to 10(7) cm(2) 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.
authors.affiliation: Institute of Super-Microstructure and Ultrafast Process in Advanced Materials, School of Physics and Electronics, Central South University , Changsha 410083, China.|School of Science, Hunan University of Technology , Zhuzhou 412007, China.
authors.forename: Jin
authors.initials: J
authors.lastname: Xiao
authors.affiliation: Institute of Super-Microstructure and Ultrafast Process in Advanced Materials, School of Physics and Electronics, Central South University , Changsha 410083, China.|Department of Physics and Materials Science, City University of Hong Kong , Hong Kong, China.
authors.forename: Mengqiu
authors.initials: M
authors.lastname: Long
authors.affiliation: Physical Science and Technology College of Yichun University , 576 Xuefu Road, Yuanzhou, Yichun 336000, China.
authors.forename: Xiaojiao
authors.initials: X
authors.lastname: Zhang
authors.affiliation: Institute of Super-Microstructure and Ultrafast Process in Advanced Materials, School of Physics and Electronics, Central South University , Changsha 410083, China.
authors.forename: Dan
authors.initials: D
authors.lastname: Zhang
authors.affiliation: Institute of Super-Microstructure and Ultrafast Process in Advanced Materials, School of Physics and Electronics, Central South University , Changsha 410083, China.
authors.forename: Hui
authors.initials: H
authors.lastname: Xu
authors.affiliation: Department of Physics and Materials Science, City University of Hong Kong , Hong Kong, China.
authors.forename: Kwok Sum
authors.initials: KS
authors.lastname: Chan
keywords: Boltzmann transport equation; carries mobility; density functional theory; electronic structure; phosphorus nanoribbons