PtSe2/SiH van der Waals type-II heterostructure: a high efficiency photocatalyst for water splitting

Literature Information

Publication Date 2020-07-09
DOI 10.1039/D0CP02900A
Impact Factor 3.676
Authors

Shuaicheng Han, Yuee Li, Zhong Wang


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Abstract

The construction of type-II van der Waals heterostructure is an effective method to design efficient photocatalysts. In this study, we constructed the PtSe2/SiH van der Waals heterojunction, investigated its structural, electronic and optical properties, and discussed its application in photocatalysis. The PtSe2/SiH heterostructure is an indirect bandgap heterojunction with a 1.553 eV bandgap. The phonon dispersion curves and electron localization functions are calculated to investigate the stability of the heterojunction and the bonding mechanism between layers. According to projected density of state, it is known that PtSe2/SiH is a type-II band alignment. By calculating the work functions, the charge density difference and the plane-averaged electrostatic potential drop across the interface, we explored and discussed the interface charge transfer. In order to investigate the photocatalytic application of the PtSe2/SiH heterostructure, the band edge position and absorption coefficient were calculated. The band edge position of the heterojunction crosses the redox potential of water, indicating that it has the ability for photocatalytic water splitting. Moreover, the excellent absorption coefficient of the PtSe2/SiH heterojunction is higher than that of almost all previous studies. The absorption coefficient spans the whole region of visible light and has a peak value of 3.34 × 105 cm−1. Meanwhile, there was a peak of 4 × 105 cm−1 in the near ultraviolet region. Our results demonstrate that PtSe2/SiH has excellent properties and is a promising photocatalytic candidate.

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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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