Blue phosphorene/MoSi2N4 van der Waals type-Ⅱ heterostructure:Highly efficient bifunctional materials for photocatalytics and photovoltaics  

作　　者：李晓华 王宝基 柯三黄 Xiaohua Li;Baoji Wang;Sanhuang Ke(School of Physics and Electronic Information Engineering,Henan Polytechnic University,Jiaozuo 454000,China;MOE Key Laboratory of Microstructured Materials,School of Physics Science and Engineering,Tongji University,Shanghai 200092,China)

机构地区：[1]School of Physics and Electronic Information Engineering,Henan Polytechnic University,Jiaozuo 454000,China [2]MOE Key Laboratory of Microstructured Materials,School of Physics Science and Engineering,Tongji University,Shanghai 200092,China

出　　处：《Chinese Physics B》2023年第2期429-435,共7页中国物理B（英文版）

基　　金：supported by the National Natural Science Foundation of China (Grant No. 11374226);the Fundamental Research Funds for the Universities of Henan Province of China (Grant No. NSFRF200331);the Foundation of Henan Educational Committee (Grant No. 20A140013);by the High-performance Grid Computing Platform of Henan Polytechnic University。

摘　　要：Converting solar energy into electric power or hydrogen fuel is a promising means to obtain renewable green energy.Here, we design a two-dimensional blue phosphorene(BlueP)/MoSi2N4van der Waals heterostructure(vdWH) and investigate its potential application in photocatalysis and photovoltaics using first-principles calculations. We find that the BlueP/MoSi2N4vdWH possesses type-Ⅱ band structure with a large build-in electric field, thus endowing it with a potential ability to separate photogenerated electron–hole pairs. The calculated band-edge positions show that the heterostructure is a very promising water-splitting photocatalyst. Its solar-to-hydrogen efficiency(ηSTH) can reach up to 15.8%, which is quite promising for commercial applications. Furthermore, the BlueP/MoSi2N4vdWH shows remarkably light absorption capacity and distinguished maximum power conversion efficiency(ηPCE) up to 10.61%. Remarkably, its ηPCEcan be further enhanced by the external strain: the ηPCEof 21.20% can be obtained under a 4% tensile strain. Finally, we determine that adjusting the number of the BlueP sublayer is another effective method to modulate the band gaps and band alignments of the heterostructures. These theoretical findings indicate that BlueP/MoSi2N4vd WH is a promising candidate for photocatalyst and photovoltaic device.

关 键 词：ab initio study HETEROSTRUCTURE photovoltaic cell photocatalytic water splitting 

分 类 号：O469[理学—凝聚态物理] TB34[理学—电子物理学] O643.36[理学—物理]