Computational simulation-based study of novel ZnO Buckyball structures.

A novel Zinc Oxide Buckyball (ZnO-b) system has been optimized using the first principle density functional theory (DFT). The study of the structural, electronic, and optical properties of both the pristine and Al, Ga, and Ag-doped ZnO-b and ZnO-h (ZnO hexagonal) systems have been reported here. A comparative study of the variations which occurred due to changes in the crystal structure, dopant element as well as doping site was done for both systems. The study includes the structural analysis followed by the electronic analysis with the study of Density of States (DOS), Partial Density of States (PDOS), and at last the Optical analysis of the systems. The bandgap engineering due to structural variations in ZnO is observed here as metal-doped ZnO-h structures showed a vast shift towards a smaller bandgap value, showing enhancement in the metallic behaviour, while for ZnO-b it varied between 1.52 eV-2.94 eV with similar doping. It was observed that mostly the value of the cell volume and the bandgap decreases with an increase in the atomic radii of the dopant atoms due to quantum confinement effects. Ag-doped sample has shown a better optical conductivity with lower absorbance as compared to other dopants in the ZnO-b structure, which makes it a suitable material for optoelectronic applications. Overall, in the buckyball structures properties of dopants are predominating whereas, in hexagonal structures, properties of ZnO are predominating. This makes the ZnO-b structure a useful material for biomedical applications along with optoelectronic devices. This work also opens a wide area of study for applications of these novel structures from biomedicines to optoelectronic devices by precisely controlling their physical properties.

Effects of non-essential protein on D-glucose to control diabetes: DFT approach.

Diabetes is a disease found in every 1 out of 4 people in the world. The glucose molecule is one of the sources of energy in the body and the lack of the digestion of glucose causes diabetes type 1 and type 2. Arginine and cysteine are nonessential amino acids that contain sulfur and help maintain the metabolisms of humans. We explored the glucose-arginine (Glc-arg) and glucose-cysteine (Glc-cys) molecules by finding their structural properties, electronic properties, chemical reactivity, mechanical strength, and transport properties because these non-essential amino acid molecules inhibit glucose-stimulated insulin secretion. Density functional theory (DFT) has been implemented to study all the properties of Glc-arg and Glc-cys using SIESTA software. Glucose-arginine (Glc-arg) inhibits a large percentage of glucose secretion and shows high chemical reactivity.

Influence of polyethylene glycol plasticizer on the structural and electronic properties of PEO-NaI complex: a density functional study.

Ab initio study has been carried out to investigate the influence of low molecular weight polyethylene glycol (PEG) plasticizer on structural and electronic properties of the polyethylene oxide-sodium iodide (PEO-NaI) polymer-metal complex. DOS and PDOS analysis provided a quantitative explanation of the electronic bandgap of the PEO-NaI and PEO-PEG-NaI system. Hirshfeld population charge analysis (HPA) explains better dissociation of NaI in presence of polyethylene glycol, based on the Hard Soft Acid Base Principle. Also, an increase in amorphic content of polymer system is observed with the addition of PEG, evident from the increment in the strength of anti-bonding orbitals in COOP plot. Bond strength of the polymeric system is also found to be affected with the addition of plasticizer. The findings provide an avenue that the present polymer system [PEO-PEG-NaI] is a potential candidate to be used as an electrolyte for next-generation energy storage technology.