Multifunctional silicene/CeO_(2)heterojunctions:Desirable electronic material and promising water-splitting photocatalyst  

作　　者：Liang Xu Jian Zeng Quan Li Xin Luo Tong Chen Jingjing Liu Ling-Ling Wang 

机构地区：[1]Energy Materials Computing Center,School of Energy and Mechanical Engineering,Jiangxi University of Science and Technology,Nanchang 330013,China [2]Department of Applied Physics,School of Science,East China Jiaotong University,Nanchang 330013,China [3]Key Laboratory for Micro-Nano Optoelectronic Devices of Ministry of Education,School of Physics and Electronics,Hunan University,Changsha 410082,China

出　　处：《Chinese Chemical Letters》2022年第8期3947-3950,共4页中国化学快报（英文版）

基　　金：financially supported by the National Natural Science Foundation of China(Nos.11764018,20212BAB201013,31760157);the Jiangxi Provincial Natural Science Foundation(Nos.20202ACBL211004,20212BAB201013,20202BABL211009,20192BAB212003);the Science and Technology Planning Project of Ganzhou City。

摘　　要：The first-principles calculations demonstrate that covalently bonded(cb)heterojunction and van der Waals(vd W)heterojunction can coexist in silicene/CeO_(2) heterojunctions,due to the different stacking patterns.Especially,the cb heterojunction with band gap of 1.97 e V,forms a type-II heterojunction,exhibits good redox performance and has high-effective optical absorption spectra,thus it is a promising photocatalyst for overall water splitting.Besides,for the vd W heterojunction,the Dirac cone of silicene is well kept on CeO_(2) semiconducting substrate,with a considerable energy gap of 0.43 e V,which can be an ideal material in building silicene-based electronic device.These results may open a new gateway in both of nanoelectronic device and energy conversion for silicene/Ce O2 nanocomposites.

关 键 词：SILICENE CeO_(2) PHOTOCATALYST Interfacial interaction Dirac cone 

分 类 号：TQ116.2[化学工程—无机化工] O643.36[理学—物理化学] O644.1[理学—化学]