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: The van der Waals heterostructure of Janus materials with a TMD monolayer was used to create a two-dimensional class of nanomaterials for photovoltaic solar cell applications. It is one of the potential methods for enhancing the performance of photovoltaic systems. Two monolayers of different 2D materials, Janus (ZrXO) and TMDs (MX₂), are stacked together to form the heterojunction. Based on density functional theory structural, electrical, and optical properties were investigated. The favorable stacking and stability of the MX₂/ZrXO (M = W, Mo and X = S, Se) van der Waals heterostructures are confirmed through binding energies, phonon dispersion and ab initio molecular dynamics calculations. Standard excitonic peaks, which correspond to the bound valence-band

SUBMITTER: Sibhatu AK 

PROVIDER: S-EPMC9608118 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature