Delafossite as hole transport layer a new pathway for efficient perovskite-based solar sells: Insight from experimental, DFT and numerical analysis

•The delafossite CuMO2, where M=Al,Ga,Fe,Cr,Ni,Co,Cr, types were investigated as HTL for perovskite-based solar cells, the M cation effect on the crystal structure, morphology, and optical properties.•CuMO2 shows good formation of delafossite layers and hexagonal and rhombohedral-like structure with band gap varies from 2.2 eV to 2.99 eV.•Based on experimental and DFT calculations, we performed a numerical analysis in SCAPS-1D software on standard solar cell structure (Spiro-OMeTAD/MAPbI3/TiO2).•Replaced Spiro-OMeTAD with all the deposited delafossite layers. it was found that CuGaO2 as HTL shows highest power conversion efficiency of 22.90.