Few-Layer P                         4                         O                         2: A Promising Photocatalyst for Water Splitting

Baichuan Lu; Xiaoyan Zheng; Zesheng Li

doi:10.1021/acsami.8b21001

Few-Layer P ₄ O ₂: A Promising Photocatalyst for Water Splitting

Baichuan Lu
, Xiaoyan Zheng^*
, Zesheng Li

^*Corresponding author for this work

Beijing Institute of Technology

Research output: Contribution to journal › Article › peer-review

39 Citations (Scopus)

Abstract

Photocatalytic water splitting by a two-dimensional material is a promising technology for producing clean and renewable energy. Development of this field requires candidate materials with desirable optoelectronic properties. Here, we present a detailed theoretical investigation of the atomic and electronic structure of few-layer P ₄ O ₂ systems to predict their optoelectronic properties. We predict that the three-layer P ₄ O ₂ with normal packing (α-3), ingeniously combining all desired optoelectronic features, is an ideal candidate for photocatalytic water splitting. It fascinatingly bears nearly a direct band gap (1.40 eV), appropriate band edge position, high solar-to-hydrogen efficiency (17.15%), high sunlight absorption efficiency, and ultrahigh carrier mobility (21 460 cm ² V ^-1 s ^-1 ) at room temperature. These results make three-layer P ₄ O ₂ a promising candidate for photocatalytic water splitting.

Original language	English
Pages (from-to)	10163-10170
Number of pages	8
Journal	ACS Applied Materials and Interfaces
Volume	11
Issue number	10
DOIs	https://doi.org/10.1021/acsami.8b21001
Publication status	Published - 13 Mar 2019
Externally published	Yes

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

Keywords

carrier mobility
first-principle calculations
phosphorus oxide
photocatalytic water splitting
two-dimensional materials

Access to Document

10.1021/acsami.8b21001

Cite this

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title = "Few-Layer P 4 O 2: A Promising Photocatalyst for Water Splitting",

abstract = " Photocatalytic water splitting by a two-dimensional material is a promising technology for producing clean and renewable energy. Development of this field requires candidate materials with desirable optoelectronic properties. Here, we present a detailed theoretical investigation of the atomic and electronic structure of few-layer P 4 O 2 systems to predict their optoelectronic properties. We predict that the three-layer P 4 O 2 with normal packing (α-3), ingeniously combining all desired optoelectronic features, is an ideal candidate for photocatalytic water splitting. It fascinatingly bears nearly a direct band gap (1.40 eV), appropriate band edge position, high solar-to-hydrogen efficiency (17.15\%), high sunlight absorption efficiency, and ultrahigh carrier mobility (21 460 cm 2 V -1 s -1 ) at room temperature. These results make three-layer P 4 O 2 a promising candidate for photocatalytic water splitting.",

keywords = "carrier mobility, first-principle calculations, phosphorus oxide, photocatalytic water splitting, two-dimensional materials",

author = "Baichuan Lu and Xiaoyan Zheng and Zesheng Li",

note = "Publisher Copyright: {\textcopyright} 2019 American Chemical Society.",

year = "2019",

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doi = "10.1021/acsami.8b21001",

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T2 - A Promising Photocatalyst for Water Splitting

AU - Lu, Baichuan

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AU - Li, Zesheng

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Y1 - 2019/3/13

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AB - Photocatalytic water splitting by a two-dimensional material is a promising technology for producing clean and renewable energy. Development of this field requires candidate materials with desirable optoelectronic properties. Here, we present a detailed theoretical investigation of the atomic and electronic structure of few-layer P 4 O 2 systems to predict their optoelectronic properties. We predict that the three-layer P 4 O 2 with normal packing (α-3), ingeniously combining all desired optoelectronic features, is an ideal candidate for photocatalytic water splitting. It fascinatingly bears nearly a direct band gap (1.40 eV), appropriate band edge position, high solar-to-hydrogen efficiency (17.15%), high sunlight absorption efficiency, and ultrahigh carrier mobility (21 460 cm 2 V -1 s -1 ) at room temperature. These results make three-layer P 4 O 2 a promising candidate for photocatalytic water splitting.

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KW - first-principle calculations

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KW - two-dimensional materials

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