Band alignment control in a blue phosphorus/C2N van der Waals heterojunction using an electric field

文献情報

出版日 2020-02-25

DOI 10.1039/C9CP06696A

インパクトファクター 3.676

著者

Zhihui Zhang, Zifeng Xie, Jian Liu, Ye Tian, Yan Zhang, Xing Wei, Tingting Guo, Lei Ni, Jibin Fan, Yijun Weng, Zhengdi Zha, Li Duan

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要旨

Well-controlled band engineering of a blue phosphorus/C2N van der Waals (vdW) heterojunction is investigated by density functional theory (DFT) calculations. The heterojunction has a natural type-II band alignment with a direct band gap value of 1.514 eV, which gives the enormous potential for solar cell applications. When the heterojunction is under solar illumination, the photogenerated electron–hole pairs can separate out on the disparate monolayers effectively. It induces the formation of spatially indirect excitons. Furthermore, it is found that the band gap of this heterojunction exhibits approximately linear variation with respect to the perpendicular external electric field. Very interestingly, a band alignment change from type-II to type-I occurs at an applied electric field of −0.2 V Å−1. This characteristic provides an attractive possibility to obtain novel multifunctional devices.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 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.

Band alignment control in a blue phosphorus/C2N van der Waals heterojunction using an electric field

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Physical Chemistry Chemical Physics

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