Nanostructured gas sensors find diverse applications in environmental and agricultural monitoring. Herein, adsorption of phosgene (COCl 2 ) on pure and copper-decorated B 12 N 12 (Cu−BN) is analyzed through density functional theory (DFT) calculations. Adsorption of copper on B 12 N 12 results in two optimized geometries, named Cu@b 66 and Cu@b 64 , with adsorption energies of −193.81 and −198.45 kJ/mol, respectively. The adsorption/interaction energies of COCl 2 on pure BN nanocages are −9.30, −6.90, and −3.70 kJ/mol in G1, G2, and G3 geometries, respectively, whereas the interaction energies of COCl 2 on copper-decorated BN are −1.66 and −16.95 kJ/mol for B1 and B2, respectively. To examine the changes in the properties of pure and Cu−BN nanocages, geometric parameters, dipole moment, Q NBO , frontier molecular orbitals, and partial density of states (PDOS) are analyzed to comprehensively illustrate the interaction mechanism. The results of these parameters reveal that COCl 2 binds more strongly onto copper-doped BN nanocages. Moreover, a higher charge separation is observed in COCl 2 −Cu−BN geometries as compared to copper-decorated BN geometries. Therefore, these nanocages may be considered as potential candidates for application in phosgene sensors.
The increasing demand of energy has expedited the research on developing low-cost and environment-friendly organic solar cells (EFOSCs). The commercial application of non-fullerene-fused ring electron acceptors (FREAs) having the 1,1-dicyanomethylene-3-indanone (IC) end group is limited due to the presence of two highly toxic −CN groups. This research projects the first theoretical design and exploration of environmentfriendly groups transforming promising end-capped electron acceptor molecules for high-performance environment-friendly organic solar cells. For the first time, we developed FCO-based (acceptor−donor−acceptor (A− D−A)) type, novel W-shaped environment-friendly electron acceptor molecules (W1−W6) by modifying the toxic −CN group of FCO (reference synthesized molecule R) with three nontoxic electron-withdrawing (−CF 3 , −SO 3 H, −NO 2 ) groups. Frontier molecular orbital (FMO) analysis, density of state (DOS) graphs, electron and hole reorganization energy (λ e , λ h ), open-circuit voltage (V oc ), transition energy, transition density matrix (TDM) analysis, and exciton-binding energy values of W1−W6 are computed and compared with those of the recently synthesized highly efficient FCO molecule. Results suggest that the photovoltaic, photophysical, and electronic properties of designed molecules W1−W6 are better than those of R. All developed molecules, especially W6, proved to be the preferable optoelectronic material for EFOSCs owing to their low-energy band gap (2.136 eV), highest λ max values of 709.25 and 792.08 nm in gas and chloroform, respectively, with lowest transition energy (1.75 eV), lowest electron mobility (λ e = 0.007657 E h ) and hole mobility (λ h = 0.006385 E h ), lowest binding energy (E b = 0.072 eV), and 1.743 V value for open-circuit voltage (V oc ) as compared to reference R as well as other developed molecules. Charge transfer analysis among the W6:PM6 blend proved the superposition of orbitals and successful transfer of charge from the highest occupied molecular orbital (HOMO) (PM6) to the lowest unoccupied molecular orbital (LUMO) (W6). Thus, the developed molecules (W1−W6) depicting outstanding optoelectronic properties are recommended as the best nontoxic alternative materials for developing efficient and environmentfriendly organic solar cells.
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