Photocatalytic properties of two-dimensional CdO/ZrS2 heterojunctions:A first-principles study

被引：0

作者：

Ma, Deming ^{[1
]}

Yang, Xiaoyu ^{[1
]}

Li, Huan ^{[1
]}

Fu, Yuhu ^{[1
]}

Li, Enling ^{[1
]}

Zhang, Lin ^{[1
]}

Shen, Yang ^{[1
]}

Cui, Zhen ^{[2
]}

机构：

[1] Xian Univ Technol, Dept Appl Phys, Xian 710054, Peoples R China

[2] Xian Univ Technol, Dept Automat & Informat Engn, Xian 710048, Peoples R China

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2024年 / 96卷

基金：

中国国家自然科学基金;

关键词：

Two-dimensional materials; First-principles; Photocatalysis; Z -scheme heterojunction; DER-WAALS HETEROSTRUCTURE; CDO THIN-FILMS; OPTICAL-PROPERTIES; CARRIER MOBILITY;

D O I：

10.1016/j.ijhydene.2024.11.284

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：

Two-dimensional van der Waals heterojunctions are crucial for photocatalytic water splitting due to their unique properties. This study utilizes first-principles density functional theory to construct and analyze the CdO/ZrS2 heterojunction. The results indicate that the heterojunction with an indirect band gap is structurally stable and exhibits excellent optical absorption, particularly in the ultraviolet and visible regions. Charge redistribution at the heterojunction interface enhances carrier separation, facilitating efficient photocatalytic reactions. Furthermore, applying strain modifies the bandgap, enhancing photocatalytic efficiency. Thus, the CdO/ZrS2 heterojunction emerges as a promising candidate for high-efficiency photocatalysis.

引用

页码：369 / 377

页数：9

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