Z-scheme systems of ASi_(2)N_4(A=Mo or W)for photocatalytic water splitting and nanogenerators  

作　　者：Jian Zeng Liang Xu Xin Luo Tong Chen Shuai-Hao Tang Xin Huang 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]Key Laboratory for Micro-Nano Optoelectronic Devices of Ministry of Education,School of Physics and Electronics,Hunan University,Changsha 410082,China [3]Department of Applied Physics,School of Science,East China Jiaotong University,Nanchang 330013,China

出　　处：《Tungsten》2022年第1期52-59,共8页钨科技（英文）

基　　金：financially supported by the National Natural Science Foundation of China(Grant No.11764018);the Natural Science Foundation of Jiangxi Province(Grant No.20202ACBL211004);the Science and Technology Planning Project of Ganzhou City。

摘　　要：Z-scheme heterojunction catalysts have received great attention due to their efficient ability to separate electrons and holes.Here,using the first-principles calculations,we designed a series of promising two-dimensional(2D)/2D Z-scheme systems with interlayer inequivalent,including MoSi_(2)N_(4)/MoSi_(2)N_(4),WSi_(2)N_(4)/WSi_(2)N_(4) and MoSi_(2)N_(4)/WSi_(2)N_(4).Molecular dynamics simulation and phonon dispersion show that they have sufficient environmental stability.The inequivalent structure between the layers caused the directional formation of built-in potentials,driving the transfer of net charge between layers,which greatly enhanced their catalytic activity.The smaller band gap and enhanced light absorption performance further revealed their perfect catalytic performance.Moreover,all they met the redox potential requirements of water splitting in a range of pH 0-7,demonstrate they are very remarkable photocatalysts for H_(2)evolution.More interestingly,they also have good sliding ferroelectricity,and the opposite built-in potential can be obtained by sliding between layers,which is very promising for future nanogenerators.Our works may provide new insights into energy conversion devices.

关 键 词：Tungsten MoSi_(2)N_4 WSi_(2)N_4 Z-scheme systems Water splitting NANOGENERATORS First-principles calculations 

分 类 号：TM31[电气工程—电机] TQ116.2[化学工程—无机化工] O643.36[理学—物理化学]