The optical properties and carrier mobility of MH3 (M = Co, Rh and Ir) monolayers

Literature Information

Publication Date 2021-07-28
DOI 10.1039/D1CP01834E
Impact Factor 3.676
Authors

Hongyan Lu, Yandong Ma


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Abstract

A new series of two-dimensional transition metal hydrides MH3 (M = Co, Rh, Ir) are investigated using first principles calculations. Their electronic structures, phonon dispersion, optical absorptions, and carrier mobilities are obtained and discussed. Our results on the basis of the Heyd–Scuseria–Ernzerhof (HSE) hybrid functional reveal that CoH3, RhH3 and IrH3 are indirect semiconductors with band gaps of 2.54 eV, 1.80 eV and 1.82 eV, respectively. Moreover, MH3 monolayers show strong optical absorption in the visible and near-ultraviolet light regions. Under tensile strain, the band gaps decrease and the optical absorption is enhanced in the visible region. The obtained carrier mobilities are found to be anisotropic along the armchair and zigzag directions. The holes along the armchair are more easily transferred with high mobility. The strong optical absorption intensity and the relatively high carrier mobilities make MH3 monolayers (especially RhH3 and IrH3) potential candidates for applications in photovoltaics.

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Source Journal

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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