摘要
通过第一性原理计算,本文研究了Ga_(2)SSe/g-C_(6)N_(6)范德华异质结的光催化性质。结果表明,Ga_(2)SSe/g-C_(6)N_(6)异质结具有交错的能带排列,界面处形成从Ga_(2)SSe层指向g-C_(6)N_(6)层的内置电场,构成II型异质结,有利于光生电子空穴对的有效分离。另外,带隙值合适且具有从可见光到紫外光的宽光学吸收光谱,其带边位置跨越了分解水的氧化还原电位,满足光催化水分解的要求。该研究结果为基于Ga_(2)SSe/g-C_(6)N_(6)异质结的设计提供了理论参考。
Based on the first-principles calculations,the photocatalytic properties of two-dimensional Ga_(2)SSe/g-C_(6)N_(6)van der Waals heterostructure was investigated.The results showed that Ga_(2)SSe/g-C_(6)N_(6)heterostructure possessed the staggered type-II bandalignment with an optimal bandgap of 2.31 eV,and a wide optical absorption spectrumed from visible light to ultraviolet light.Its band edged straddle water redox potentials,satisfying the requirements of photocatalytic water splitting.The theoretical understanding was offered for designing Ga_(2)SSe/g-C_(6)N_(6)van der Waals heterostructure.
作者
舒小妹
黄欣
杨志红
SHU Xiao-mei;HUANG Xin;YANG Zhi-hong(College of Electronic and Optical Engineering,Nanjing University of Posts and Telecommunications,Jiangsu Nanjing 210023;College of Science,Nanjing University of Posts and Telecommunications,Jiangsu Nanjing 210023,China)
出处
《广州化工》
CAS
2023年第4期48-51,共4页
GuangZhou Chemical Industry
基金
国家自然科学基金青年项目(11804165、11804169)。
关键词
范德华异质结
第一性原理
电子结构
光催化
van der Waals heterostructure
first-principles
electronic structure
photocatalysis
