DFT insight of methoxy diphenylamine-substituted carbazole derivatives as hole transport material for efficient perovskite and organic solar cell

Abstract

A series of thiophene bridged donor molecules (Pph-M1 to Pph-M5) have been developed by adapting the end capped alteration strategy. Five different acceptor groups have been substituted using thiophene as a bridging group. The designed geometries have been optimized and various analysis have been performed using CAM-B3LYP 631-G (d, p) method. Optical and photovoltaic characteristics of all the developed molecules have been investigated by performing Frontier molecular orbital analysis that determines the charge transfer that occurs within the newly planned systems. Moreover, density of state (DOS) analysis was also computed. These analysis suggests the contribution of individual fragments of the devised chromophores in formation of HOMO and LUMO. The developed molecules have exhibited reduced band gap values from 3.28–4.02 eV while the reference molecule being with the higher band gap of 5.87 eV. Further, absorption analysis were performed and the spectra for all the investigated molecules have been obtained showing an increased λ max values than the reference molecule (Pph-M). Dipole moment (μ), light harvesting energy (LHE), reorganization energy (RE) and open circuit voltage (Voc) of the studied molecules are also evaluated and the outcomes suggest that our designed molecules withhold outstanding electronic and opto-electronic properties and can be used as propitious donor material for application in future efficient organic solar cell.

DFT Study of the Influence of Cationic and Anionic Fragments on the Linear Optical Properties, First Hyperpolarizability, and Two-Photon Absorption of Benzoxazole Derivatives: A Perspective for OLEDs and Solar Cells Applications

“…The study of linear optical properties, such as absorption and fluorescence, is fundamental due to its numerous scientific and technological applications (Abbas et al, 2024;Badi et al, 2023). In engineering, these phenomena are essential for the fabrication of advanced optical devices, such as OLEDs (Al-Muntaser et al, 2024;Nagata et al, 2024), lasers, field-effect transistors, and organic photovoltaics (Gul et al, 2023). Additionally, they have applications in biology (Latha et al, 2014), medicine (Finger et al, 2023), biotechnology (Mary et al, 2021), and materials science (Morgan & Jacobs, 2020), facilitating the characterization and optimization of biological samples and the development of new materials, such as fluorescent compounds for biomarkers (Schepici et al, 2020), photodynamic therapy (Li et al, 2020), and pharmacology (Velasquez et al, 2023), enabling advances in the detection and treatment of diseases such as cancer (Abramczyk et al, 2020) and cardiovascular problems (Liu et al, 2022).…”