DFT investigation of the electronic and optical properties of hexagonal MX₂/ZrXO (M = W, Mo and X = S, Se) van der Waals heterostructures for photovoltaic solar cell application

Abstract

/ZrXO van der Waals heterostructures are excellent photovoltaic candidates with a maximum achived power conversion efficiency of above 22%. Furthermore, we discovered that the heterostructure materials have a high absorption efficiency which is good for the intended photovoltaic solar cell application.