期刊
ACS APPLIED MATERIALS & INTERFACES
卷 9, 期 49, 页码 42856-42861出版社
AMER CHEMICAL SOC
DOI: 10.1021/acsami.7b14842
关键词
arsenene-based heterostructures; photovoltaic cell; photocatalytic water splitting; density functional theory; GW method
资金
- Natural Science Funds of China [21373045, 21525311, 21773027]
- National Key R&D Program of China [2017YFA0204800]
- Jiangsu 333 project [BRA2016353]
- Scientific Research Foundation of Graduate School of Southeast University [YBJJ1620]
- Jiangsu Innovation Projects for Graduate Student in China [KYZZ16_0117]
Constructing suitable type II heterostructures is a reliable solution for high-efficient photovoltaic and photocatalytic materials. Arsenene, as a rising member of monoelemental two-dimensional materials, shows great potential as a building block of heterostructures because of its suitable band gap, high carrier mobility, and good optical properties. On the basis of accurate band structure calculations by combining the many-body perturbation G.W method with an extrapolation technique, we demonstrate that arsenene-based heterostructures paired with molybdenum disulfide, tetracyano-quinodimethane, or tetracya-nonaphtho-quinodimethane can form type II band alignments. These arsenene-based heterostructures cannot only satisfy all the requirements as photocatalysts for photocatalytic water splitting but can also show an excellent power conversion efficiency of, similar to 20% as potential photovoltaics.
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