Few-Layer P4O2: A Promising Photocatalyst for Water Splitting

被引：32
作者：
Lu, Baichuan [1 ]
Zheng, Xiaoyan [1 ]
Li, Zesheng [1 ]
机构：
[1] Beijing Inst Technol, Key Lab Cluster Sci, Minist Educ,Sch Chem & Chem Engn, Beijing Key Lab Photoelect Electrophoton Convers, Beijing 100081, Peoples R China
来源：
ACS APPLIED MATERIALS & INTERFACES | 2019年 / 11卷 / 10期
基金：
中国国家自然科学基金;
关键词：
photocatalytic water splitting; two-dimensional materials; carrier mobility; phosphorus oxide; first-principle calculations; ELECTRONIC-STRUCTURE; PHOSPHORENE; MECHANISM; BANDGAP; ENERGY; MOS2; GAP;
D O I：
10.1021/acsami.8b21001
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
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 P4O2 systems to predict their optoelectronic properties. We predict that the three-layer P4O2 with normal packing (alpha-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 P4O2 a promising candidate for photocatalytic water splitting.
引用
收藏
页码：10163 / 10170
页数：8
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