Stability, electronic and mechanical properties of chalcogen (Se and Te) monolayers

Literature Information

Publication Date 2020-02-12
DOI 10.1039/D0CP00511H
Impact Factor 3.676
Authors

Jaspreet Singh, Pooja Jamdagni, Mukesh Jakhar, Ashok Kumar


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Abstract

The successful experimental fabrication of 2D tellurium (Te) has resulted in growing interest in the monolayers of group VI elements. By employing density functional theory, we have explored the stability and electronic and mechanical properties of 1T-MoS2-like chalcogen (α-Se and α-Te) monolayers. Phonon spectra are free from imaginary modes suggesting these monolayers to be dynamically stable. The stability of these monolayers is further confirmed by room temperature AIMD simulations. Both α-Se and α-Te are indirect gap semiconductors with a band gap (calculated using the hybrid HSE06 functional) of 1.16 eV and 1.11 eV, respectively, and these gaps are further tunable with mechanical strains. Both monolayers possess strong absorption spectra in the visible region. The ideal strengths of these monolayers are comparable with those of many existing 2D materials. Significantly, these monolayers possess ultrahigh carrier mobilities of the order of 103 cm2 V−1 s−1. Combining the semiconducting nature, visible light absorption and superior carrier mobilities, these monolayers can be promising candidates for the superior performance of next-generation nanoscale devices.

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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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