Tuning of the electronic and photocatalytic properties of Janus WSiGeZ4 (Z = N, P, and As) monolayers via strain engineering

Literature Information

Publication Date 2023-02-03
DOI 10.1039/D2CP05224E
Impact Factor 3.676
Authors

Ming-Yang Liu, Yao He, Xuan Li, Kai Xiong


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Abstract

Recently, MA2Z4 materials have received tremendous attention due to their amazing electronic, spintronic, and optoelectronic properties. In this work, we propose a class of 2D Janus materials WSiGeZ4 (Z = N, P, and As). It was found that their electronic and photocatalytic properties are sensitive to the change of the Z element. Biaxial strain results in an indirect–direct band gap transition in WSiGeN4 and a semiconductor–metal transition in WSiGeP4 and WSiGeAs4. Comprehensive studies demonstrate that these transitions as well as valley-contrasting physics are closely related to the crystal field induced orbital distribution. By taking into account several features of the excellent photocatalysts reported for water splitting, we predict three promising photocatalytic materials WSi2N4, WGe2N4, and WSiGeN4. Their optical and photocatalytic properties can be well modulated by applying biaxial strain. Our work not only provides a class of potential electronic and optoelectronic materials but also enriches the study of Janus MA2Z4 materials.

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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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