第41卷第6期2024年12月J.At.Mol.Phys.,2024,41:061001(5pp)Z型InN/SnS2范德华异质结增强光催化水分解原子与分子物理学报JOURNALOFATOMICANDMOLECULARPHYSICSVol.41No.6Dec.2024戴卓施，盛威2，许英2（1.湖南科技大学物理与电子科学学院，湘潭411201；2.智能传感器与新型传感材料湖南省重点实验室，湘潭411201）摘要：寻找高效的光催化剂分解水制氢是解决能源危机和环境问题的有效途径之一。基于第一性原理，对InN/SnS,异质结的几何结构、电子结构和光催化水分解性能进行研究．结果表明InN/SnS,异质结是具有的I型能带排列半导体材料可以有效地分离电子空穴对：在光激发下,较小的带隙以及合适的内建电场使得光生载流子迁移路径成“Z”字型，这保留了InN/SnS,异质结强氧化还原能力，光生电子在InN的导带底累积并发生析氢反应，而积累在SnS,上的光生空穴使析氧反应自发发生：它们的带边位置都跨越了水的氧化还原电位，证明能够实现水的完全分解，因此,InN/SnS,异质结有希望成为高效光解水催化剂.关键词：第一性原理；水分解；直接Z型异质结；光催化中图分类号：064Z-schemeInN/SnS,vanderWaalsheterojunctionincreasesphotocatalyticoverallwatersplitting文献标识码：AD01:10.19855/j.1000-0364.2024.061001DAIZhuo-Nil.2,SHENGWeil-2,XUYing0:1,2(1.SchoolofPhysicsandElectronicScience,HunanUniversityofScienceandTechnology,Xiangtan411201,China;2.HunanProvincialKeyLaboratoryofIntelligentSensorsandAdvancedSensorMaterials,Xiangtan411201,China)Abstract:Findinganefficientphotocatalysttodecomposewaterintohydrogenisoneoftheeffectivewaystosolvetheenergycrisisandenvironmentalproblems.FortheInN/SnS,heterojunction,thegeometricproperty,theelectronicstructureandphotocatalyticpropertiesforwatersplittingareexploredbasedonfirst-principlescalculations.TheresultssuggestthatInN/SnS,heterostructureisatype-IIbandalignmenttoeffectivelysepa-ratecarriers.Underthelightradiation,anarrowbandgapandintrinsicelectricfieldcanacceleratethetransferofphotogeneratedcarriersalongtheZ-shapedpath,whichpreservesthestrongredoxabilityofInN/SnS,het-erojunction.Thephoto-generatedelectronsonInNmakethehydrogenevolutionreactionhappencontinuously,whilethephoto-generatedholesonSnS2maketheoxygenevolutionreaction...
