In-depth analysis of γ-CuI as an HTM for perovskite solar cells: A comprehensive DFT study of structural, elastic, mechanical, charge density, and optoelectronic properties

Abstract

Herein, we employed Density Functional Theory (DFT) to comprehensively investigate pristine γ-CuI properties under two computational schemes: Generalized Gradient Approximation (GGA) and GGA + Hubbard correction. Structural stability is rigorously assessed through ground state energy optimization, complemented by a meticulous examination of elastic constants to confirm mechanical stability. Later on, we analyzed the electronic properties, as well as the optical properties, incorporating parameters such as the extinction coefficient that was low and refractive index that was high in the IR and visible regions. Notably, γ-CuI exhibits low reflectivity and absorption in the critical regions of interest. Our findings demonstrate that γ-CuI can serve as a cost-effective Hole Transporting Material (HTM), effectively reducing optical losses in perovskite solar cells.