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
Salma Naimi , Saida Laalioui , El Mehdi Salmani , Kawtar Belrhiti Alaoui , Hamid Ez-Zahraouy
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引用次数: 0
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.
期刊介绍:
Solar Energy welcomes manuscripts presenting information not previously published in journals on any aspect of solar energy research, development, application, measurement or policy. The term "solar energy" in this context includes the indirect uses such as wind energy and biomass