异质结
电场
载流子
材料科学
电子迁移率
光电子学
带隙
电子转移
光催化
化学物理
分解水
物理
光化学
化学
催化作用
生物化学
量子力学
作者
Ying Peng,Minjie Zhang,Wei Zhao,Yanming Lin,Zhenyi Jiang,Aijun Du
标识
DOI:10.1021/acs.jpclett.4c00200
摘要
Exploring and designing an efficient S-scheme heterojunction photocatalyst for water splitting are crucial. Herein, we report the interfacial electronics, photoexcited carrier dynamics, and photocatalytic performance for water splitting of the MoSi2N4/SnS2 van der Waals heterojunction under the modulation of an electric field and biaxial strain. Our results show that the MoSi2N4/SnS2 heterojunction has a direct band gap of 0.41 eV and obeys the S-scheme charge transfer mechanism. Further calculations of the photoexcited carrier dynamics demonstrate that the interfacial carrier recombination time is 7.22 ps, which is shorter than the electron (hole) transfer time of 39.5 ps (566 ps). Moreover, under the effect of a positive electric field and tensile strain, the S-scheme MoSi2N4/SnS2 heterojunction exhibits excellent visible-light absorption, satisfactory band-edge potentials, tunable interfacial charge transfer, and spontaneous hydrogen evolution reaction activity. The calculated STH efficiency indicates that a tensile strain of 2% is the most effective means of improving the photocatalytic performance of the S-scheme MoSi2N4/SnS2 heterojunction.
科研通智能强力驱动
Strongly Powered by AbleSci AI