文献类型：期刊文献

英文题名：Electric Field and Strain Tuned the Electronic and Optical Properties of Zr2CO2/MoSe2 Van Der Waals Heterojunction

作者：Lei, Weilong[1]; Zhang, Rui[1]; Zhou, Rui[1]; Zhuang, Fangfang[1]; Li, Hongbo[1]; Ye, Xiaojun[1]

机构：[1] School of Materials Science and Engineering, East China University of Science and Technology, Shanghai, 200237, China

年份：2023

外文期刊名：SSRN

收录：EI(收录号：20230356178)

语种：英文

外文关键词：Density functional theory - Electronic properties - Energy gap - Heterojunctions - Light absorption - Optical properties - Photocatalysis - Selenium compounds - Strain - Transition metals - Van der Waals forces - Zirconium compounds

摘要：Two-dimensional semiconductor materials have attracted significant research interest due to their exceptional properties in various applications. Among them, transition-metal dichalcogenides and MXenes have emerged as widely used materials in photoelectronic devices due to their excellent optical and electronic properties. In this study, we investigate the electronic and optical properties of MXene/MX2 heterojunctions by employing first-principles based on density functional theory calculations on Zr2CO2/MoSe2 van der Waals heterojunctions. The results of band structure, density of states and band alignment demonstrate that the Zr2CO2/MoSe2 heterojunction is a type-II band alignment with an indirect bandgap of 0.93 eV. We further explore the impact of electric fields and strains on their electronic and optical performance. The results show that under electric fields ranging from -0.5 to 0.5 V/? and biaxial strains ranging from -4% to 10%, carriers can be effectively separated for designing high-performance devices in photocatalysis. The formation of the Zr2CO2/MoSe2 vdWh allows for enhanced coefficient and a broader range of light absorption compared to the individual Zr2CO2 and MoSe2 components. In consequence, this study contributes to a fundamental understanding of Zr2CO2/MoSe2 heterojunctions and their potential applications in photocatalysis. ? 2023, The Authors. All rights reserved.