Novel Janus diamane C4FCl: a stable and moderate bandgap semiconductor with a huge excitonic effect

Literature Information

Publication Date 2021-08-09
DOI 10.1039/D1CP02632A
Impact Factor 3.676
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Abstract

Semiconducting two-dimensional Janus materials have drawn increasing attention due to their novel optoelectronic properties. Here, employing first-principles calculations, we systematically explore the stability and electronic and optical properties of Janus diamane C4FCl. The energetic and dynamical stabilities of C4FCl have been verified using the cohesive energy and phonon dispersion calculations. It is predicted to possess a direct bandgap of ∼3 eV at the Γ point using the G0W0 method. Also, the optical absorption spectrum of C4FCl is dominated by the enhanced excitonic effects, in which a bright bound exciton with a large binding energy beyond 1 eV can be observed. The light absorption coefficient of C4FCl for sunlight can be as large as 8 × 104 cm−1 in the range of visible and near-ultraviolet light, suggesting its potential for optoelectronic applications. These findings enable a deep understanding of the physical properties of novel C4FCl.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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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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