A type-II C2N/α-Te van der Waals heterojunction with improved optical properties by external perturbation

Literature Information

Publication Date 2019-09-11
DOI 10.1039/C9CP04234B
Impact Factor 3.676
Authors

Zhuang Ma, Yusheng Wang, Yuting Wei, Chong Li, Xiuwen Zhang, Fei Wang


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Abstract

C2N with uniform honeycomb holes and a nitrogen lattice, whose vacant sites are partially filled by C6 hexagons, has a great potential due to its editable properties. Here, by using first-principles calculations, a C2N/α-Te van der Waals (vdW) heterojunction and its electronic properties modulated by a vertical strain and external electric field were systematically investigated. The results showed that the C2N/α-Te vdW heterojunction had a unique type-II band alignment, whose indirect band gap value was 0.47/1.01 eV in DFT/HSE06. The band gap could be tuned by external perturbation from 0.49 eV to 1.16 eV in HSE06. A type-II to type-I transition occurred under an external electric field of 0.4 V Å−1. Interestingly, the C2N/α-Te vdW heterojunction possessed high optical absorption strength (∼105) and broad spectrum width (ultraviolet to near-infrared region). These results indicate that the C2N/α-Te heterojunction is promising for photovoltaic applications.

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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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