Electric field and strain tuned the electronic and optical properties of Zr2CO2/MoSe2 van der Waals heterojunction

Abstract

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 carriers can be effectively separated for designing high-performance devices in photocatalysis under electric fields ranging from −0.5 to 0.5 V/Å and biaxial strains ranging from −4% to 10 %. The formation of the Zr2CO2/MoSe2 heterojunction allows for enhanced coefficient and a broader light absorption range 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.