Summary The state‐of‐art charge transport materials, TiO2 and Spiro‐OMeTAD suffer from various drawbacks such as instability, lengthy fabrication procedure and low charge mobilities. In this paper, we have studied copper phthalocyanine (CuPc) and halogen‐substituted copper phthalocyanine (X16CuPc; X = F, Cl, Br, I) through density functional theory (DFT) and determined their ground state properties, excited state properties and solubility in DMSO (widely used solvent in the fabrication of perovskite solar cell [PSC]). We have shown that fluorinated copper phthalocyanine(F16CuPc) acts as an electron transport layer (ETL) and CuPc acts as a hole transport layer (HTL) in MAPbI3‐based PSC. The moisture stability of CuPc and F16CuPc has been established and it has been shown that CuPc and F16CuPc will protect the perovskite layer from degradation due to the presence of moisture in the surroundings. Using the properties obtained via DFT, PSC has been simulated using SCAPS, and it is established that CuPc as hole transport material and F16CuPc as electron transport material gives better efficiency compared with the state of art charge transport materials (TiO2 and Spiro‐OMeTAD). The device has been optimized with respect to (w.r.t.) thickness, doping concentration, defect density and interface defect density. We have studied the effect of series resistance, shunt resistance and temperature on the performance of PSC and this configuration has shown good thermal stability. Carbon has been proposed as an alternative to gold as the back contact thereby making our device more economical. The optimized device showed quantum efficiency of (81.59% to 98.69%) in the visible region. A fill factor of 79.01%, power conversion efficiency of 22.30% has been obtained.

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The supramolecular complexation of flutamide, an anti-androgen drug with cucurbit[n]uril was studies using density functional theory (DFT). The structural and electronic analysis of the complexes was performed. The negative binding energy of the complexes show that complexation process is exothermic. The thermodynamic results reveal that the process of inclusion complex formation is spontaneous. To gain insightful knowledge about the nature of interactions present between the hostguest molecules of the complexes, molecular electrostatic potential, non-covalent interaction-reduced density gradient, and natural bond orbital analysis was done.These results suggest that electrostatic interactions and intermolecular hydrogen bond formation contribute to the stability of these complexes. The coupled-cluster theory with single, double and perturbatively connected triple excitations calculations for the complexes support the DFT results. The quantitative decomposition of the interaction energies of the complexes was acquired by the local energy decomposition analysis. The atom-centered density matrix propagation molecular dynamic analysis confirms the stability of the examined complexes.