Carrier mobility of MoS2 nanoribbons with edge chemical modification

Literature Information

Publication Date 2015-01-28
DOI 10.1039/C4CP05199H
Impact Factor 3.676
Authors

Jin Xiao, Mingjun Li, Xinmei Li, Hui Xu


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Abstract

We have investigated the electronic structures and carrier mobilities of MoS2 monolayer sheets and armchair nanoribbons with chemical modification using the density functional theory combined with the Boltzmann transport method with relaxation time approximation. It is shown that the hole mobility (96.62 cm2 V−1 s−1) in monolayer sheets is about twice that of the electron mobility (43.96 cm2 V−1 s−1). The charge mobilities in MoS2 armchair nanoribbons can be regulated by edge modification owing to the changing electronic structures. In pristine armchair nanoribbons, the electron and hole mobilities are about 30 cm2 V−1 s−1 and 25 cm2 V−1 s−1, respectively. When the edges are terminated by H or F atoms, the hole mobility will enhance obviously even 10 times that in pristine ribbons, and the electron mobility is comparable with that in MoS2 sheets.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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