Optical response of Zr[formula omitted]CO[formula omitted]/MoS[formula omitted] van der Waals heterostructures calculated using first-principles calculations

Abstract

In the field of material science, the search for a material with an optimal bandgap of approximately 1.40 eV that can act as an efficient photocatalyst for water splitting using solar spectrum irradiation is a noble mission. In this article, we explore the structural, electronic structure, optical and photocatalytic properties of Zr2CO2/MoS2 vdW heterostructures. Our results demonstrates that the Zr2CO2/MoS2 vdW heterostructure can be reliably synthesized. This is due to a minimal lattice mismatch of less than 3%, a negative adhesion energy of -4.23 meV/Å 2, and inherent dynamic stability. The electronic band structure calculations indicate that the Zr2CO2/MoS2 vdW heterostructure is an indirect bandgap semiconductor. We found that the conduction band minimum (CBM) and valance band maximum (VBM) of the heterostructure are located in different monolayers. Furthermore, under −2% biaxial strain a transition from type-I to type-II (staggered) band alignment occurred. Stacking 2D MoS2 on the Zr2CO2 monolayer results in a vdW heterostructure, and as a result, the HSE calculated bandgap of the Zr2CO2/MoS2 vdW heterostructure in most stable configuration lying in the ideal range for photocatalytic applications. We also studied the heterostructure’s optical properties to understand its response to incident photons with energies up to 14 eV. Based on our findings, Zr2CO2/MoS2 heterostructures are desirable for optoelectronic device applications operated in visible range. Our research offers fresh recommendations for developing novel, highly effective photocatalytic compounds with numerous optical device applications.