β一SnS／GaSe heterostructure：a promising solar-driven photocatalyst with low carrier recombination for overall water splitting.docx

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1、ROYAL SOCIETY_OF CHEMISTRYJournal ofMaterials Chemistry APAPER9sz I -6 & 0Z/2/S co ouq8I JO A=SJoun UEnal Aq poPEOcMoa zzozhEnupf G - uo puqs二q_ld，11 Check for updatesCite this: J. Mater. Chern. A, 2022,10,b-SnS/GaSe heterostructure: a promising driven photocatalyst with low carrier3443 recombinatio

2、n for overall water splittingtsolar-Jie Meng/Jiajun Wang, *1 2Jianing Wang,aQunxiang Li *aand Jinlong Yang aVarious two-dimensional (2D) materials have been well investigated as promising high-effi ciency photocatalysts for solar-driven water splitting, while the high carrier recombination greatly h

3、inders their practical application. One effective route to solve this issue is to rationally design type-ll heterostructures with low carrier recombination based on 2D materials. Here, by performing extensive density functional theory calculations combined with non-adiabatic molecular dynamics simul

4、ations, we propose a b- SnS/ GaSe heterostructure through constructing group-ill and -IV monochalcogenides as a potential type-ll photocatalyst for overall water splitting. Our results clearly show that the interlayer interaction between the b-SnS and GaSe monolayers in the heterostructure creates a

5、 relatively large built-in electric field and strong non-adiabatic coupling, which accelerate the separation of photogenerated carriers within subpicoseconds. At the same time, the photogenerated carrier recombination occurs over a relatively long time scale, implying that the separated electrons an

6、d holes with strong redox capacity could effectivelyReceived 24th November 2021Accepted 12th January 2022 participate in water oxidation and reduction reactions on the GaSe and b-SnS monolayers, respectively.Meanwhile, the b-SnS/GaSe heterostructure exhibits strongoptical absorption in the visiblean

7、dDOI： 10.1039/dl ta 10074b ultraviolet ranges of the solar spectrum, and the sharp exciton peaks in visible-light regions are known as rsc.li/materials-a the interlayer, intralayer, or mixed-type bright excitons.1 IntroductionIn facing the ever-increasing global energy demand and diminishing fossil

8、fuel reserves, conventional energy sources can no longer meet the needs of human society. Hydrogen is regarded as a superior alternative energy source to fossil fuels because of its large energy storage capacity, environmental sustainability, and cost-effectiveness.1 Photocatalytic water splitting i

9、nto H2 is a potential approach for converting solar radiation into a clean chemical energy source.2-5 To complete efficient solar-to-hydrogen conversion, the semiconductor photocatalyst should go through the following steps: the photocatalyst utilizes photons with energy greater than the band gap to

10、 excite electrons from the valence bands (VBs) to the conduction bands (CBs), resulting in electron-hole pairs. Then, the photogenerated electrons move to the reaction sites on the surface, whereby they trigger the hydrogen evolution reaction (HER) to produce H2, while the holes participate in the o

11、xygen evolution reaction (OER) to produce O2. The photocatalyst must follow certain conditions to ensure that the two half-reactions occur simultaneously: (i) a suitable band gap governsthe light harvesting; (ii) ideal band positions ensure straddling of the water redox potentials; (iii) the photoge

12、nerated electrons and holes have sufficient driving force to overcome the energetic barrier of water splitting, namely, the energy differences between the photocatalyst conduction band minimum (valence band maximum) positions and the reduction (oxidation) potentials should be sufficiently large to e

13、nsure the strong oxidizing (reducing) ability.67However, there are only a few economic materials that meet all these requirements for solar water splitting. Over the past few decades, based on metal oxides,89 inorganic perovskites, 3 and graphitic carbon nitride,11 various photocatalysts have exhibi

14、ted either too large band gaps to harvest sunlight or unmatched band positions that are incapable of overall water splitting.89 In this regard, searchingfor high-efficiency photocatalysts is a preliminary task both in theoretical and experimental aspects.Since the successful isolation of graphene in

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