The polarization effect promotes 2D GeSe/XS2 (X=Sn, Zr, Hf) van der Waals heterostructure formed S-scheme photocatalyst

被引：2

作者：

Jia, Minglei ^{[1
]}

Zhu, Wei ^{[1
]}

Han, Zhaoyang ^{[1
]}

Wang, Bing ^{[2
]}

机构：

[1] Zhongyuan Inst Sci & Technol, Sch Electromech Engn, Xuchang 461000, Peoples R China

[2] Henan Univ, Inst Computat Mat Sci, Joint Ctr Theoret Phys JCTP, Sch Phys & Elect, Kaifeng 475004, Peoples R China

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2024年 / 95卷

基金：

中国国家自然科学基金;

关键词：

S -scheme van der waals heterostructure; Photocatalysts; First-principles; TOTAL-ENERGY CALCULATIONS; WATER; EFFICIENCY; CONVERSION;

D O I：

10.1016/j.ijhydene.2024.11.218

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

S-scheme heterostructures (HSs) have garnered considerable attention due to their advantages, including enhanced redox capabilities and superior light utilization efficiency, positioning S-scheme HSs as a central focus in photocatalysis research and development. In this study, we explored the photocatalytic properties of GeSe/ XS2-(A1, B1) HSs through first-principles calculations. Our findings reveal that the establishment of built-in electric fields (Eint) and polarized electric fields (Ep) facilitates the formation of S-scheme HSs within GeSe/ XS2-B1 HSs. Moreover, these GeSe/XS2-B1 HSs can spontaneously achieve water splitting under illumination at a pH of 7, demonstrating an exceptionally high solar-to-hydrogen (STH) efficiency exceeding 33.98%, attributed to their S-scheme mechanism and broad light absorption with a high coefficient. Our investigation indicates that GeSe/XS2-B1 HSs represent a promising candidate for robust high-performance photocatalysts.

引用

页码：165 / 172

页数：8