Enhancing electronic and optical properties of monolayer MoSe2via a MoSe2/blue phosphorene heterobilayer

Literature Information

Publication Date 2019-07-03
DOI 10.1039/C9CP02743B
Impact Factor 3.676
Authors

Huabing Shu, Ying Wang, Minglei Sun


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Abstract

Type-II heterostructures are appealing for application in optoelectronics due to their effective separation of photogenerated charge carriers. Based on density functional and many-body perturbation theories, we investigate the MoSe2/blue phosphorene (MoSe2/Blue-P) heterobilayer with three representative stacking configurations. Our calculations indicate that the AA-stacking structure has more thermodynamic and dynamic stability. And it possesses a type-II band alignment with significant band offsets. The band offsets together with an interlayer polarized field will efficiently separate the photogenerated holes and electrons. More interestingly, compared with the MoSe2 monolayer, the MoSe2/Blue-P heterobilayer exhibits a significant enhancement of optical absorption in the range of near-ultraviolet and visible light. Also, the observed interlayer exciton has an impressive binding energy (∼670 meV), suggesting that the radiative recombination can be suppressed by the formation of an interlayer exciton. The predicted maximum energy conversion efficiency of MoSe2/Blue-P can achieve a value as large as 14.3%. These prominent electronic and optical properties provide the MoSe2/Blue-P heterobilayer with great potential in optoelectronics.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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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