二维Janus In_(2)SSeTe用于光催化水分解的理论研究  

Theoretically Investigation of Two-Dimension Janus In_(2)SSeTe as Photocatalysts for Water Splitting

作　　者：熊锐 萨百晟[1] XIONG Rui;SA Baisheng(School of Materials Science and Engineering,Fuzhou University,Fuzhou 350108,China)

机构地区：[1]福州大学材料科学与工程学院,福建福州350108

出　　处：《中国材料进展》2023年第4期296-303,共8页Materials China

基　　金：国家自然科学基金资助项目(21973012);福建省自然科学基金资助项目(2021J06011,2020J01351)。

摘　　要：利用太阳光在光催化剂材料的帮助下进行水分解,将太阳能转化为氢能不仅可以解决环境污染问题,而且也符合国家战略发展需要。基于第一性原理理论计算,提出了2种不同构型的二维Janus In_(2)SSeTe用于光催化水分解,分别简称为Model-I和Model-II。这2种构型的二维Janus In_(2)SSeTe均拥有优异的晶格动力学和热动力学稳定性。其中,Model-I是一种带隙值为2.20 eV的间接带隙半导体,而Model-II是带隙值为0.64 eV的直接带隙半导体。此外,二维Janus In_(2)SSeTe中的内建电场有助于其中光生载流子的空间分离,从而减少载流子复合,有利于材料在光催化过程中对光能的有效转化。并且,合适的带边位置以及良好的光吸收能力表明二维Janus In_(2)SSeTe是一种潜在的可用于水分解的光催化剂。更重要的是,在光照的条件下,析氢反应和析氧反应可以在Model-I构型的二维Janus In_(2)SSeTe表面自发发生。这些计算结果为二维Janus In_(2)SSeTe在光催化水分解领域应用提供了理论基础。With the help of photocatalyst materials,utilizing sunlight to split water and converting solar energy into hydrogen energy can not only solve the problem of environmental pollution,but also meet the needs of national strategies.Based on first-principles calculations,the present work has proposed two different configurations of two-dimension(2D)Janus In_(2)SSeTe as photocatalysts for water splitting,named Model-I and Model-II,respectively.These two configurations of 2D Janus In_(2)SSeTe show good lattice and thermal dynamics stability.It is found that Model-I is an indirect band gap semiconductor with a band gap value of 2.20 eV,while Model-II is a direct band gap semiconductor with a band gap value of 0.64 eV.Moreover,the intrinsic electric field in 2D Janus In_(2)SSeTe can promote the spatial separation of photogenerated carriers to reduce carrier recombination,which is beneficial to photocatalytic applications.Furthermore,the suitable band edge positions and excellent light-harvesting ability suggest that the 2D Janus In_(2)SSeTe is a very promising photocatalyst for water splitting.More importantly,under light radiation,the hydrogen evolution reaction(HER)and oxygen evolution reaction(OER)can occur spontaneously in the surface of Model-I configuration.These results will provide the theoretical foundation for the practical application of 2D Janus In_(2)SSeTe in the field of photocatalytic water splitting.

关 键 词：第一性原理理论计算 二维材料 In_(2)SSeTe 光催化水分解 析氢反应 析氧反应 

分 类 号：O643.31[理学—物理化学]