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Electron–phonon scattering limited hole mobility at room temperature in a MoS2 monolayer: first-principles calculations

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Abstract

Based on first-principles calculations and iterative solution of the Boltzmann transport equation, we theoretically study the room temperature mobility (RTM) of a valence band hole in a MoS2 monolayer (ML) limited by electron–phonon (e–ph) scattering. The hole mobility obtained by us is 26.0 cm2 V−1 s−1 at 300 K. This is a value much closer to the experimental result (about 40.0 cm2 V−1 s−1). In contrast, the semi-empirical estimate based on the deformational potential (DP) model in previous literature gave a value of 200.5 cm2 V−1 s−1, far away from the experimental data. By a detailed analysis, we find that unlike the case of conduction band electrons, the intervalley scattering realized by longitudinal acoustic (LA) phonons plays a dominant role in influencing the hole mobility. And this is the main reason for the DP model failing to give a quantitative estimate of the hole RTM in MoS2-ML.

Graphical abstract: Electron–phonon scattering limited hole mobility at room temperature in a MoS2 monolayer: first-principles calculations

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Publication details

The article was received on 09 Aug 2019, accepted on 27 Sep 2019 and first published on 27 Sep 2019


Article type: Paper
DOI: 10.1039/C9CP04418C
Phys. Chem. Chem. Phys., 2019, Advance Article

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    Electron–phonon scattering limited hole mobility at room temperature in a MoS2 monolayer: first-principles calculations

    F. Guo, Z. Liu, M. Zhu and Y. Zheng, Phys. Chem. Chem. Phys., 2019, Advance Article , DOI: 10.1039/C9CP04418C

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