The adsorption mechanism, structural and electronic properties of pyrrole adsorbed ZnO nano clusters in the field photovoltaic cells by density functional theory

713-724An exhaustive quantum chemical analysis of structural and electronic properties have been investigated for pure and pyrrole adsorption on semiconductor nano-clusters Zn3O3 (P-Zn3O3) and Zn6O6 (P-Zn6O6) by density functional theory (DFT) calculations with various basis sets (B3LYP/6-31G, B3LYP/6-311G, MP2/6-31G, and B3LYP/LANL2DZ). The values of HOMO/LUMO energies, energy gap (Eg), adsorption energy (Ead), global reactivity descriptors, thermodynamic parameters and the total dipole moment have been calculated. The total density of states (DOS) of P-ZnO complexes have been probed to establish the consequences of adsorption of pyrrole on ZnO nano-clusters. The charge distribution has been examined by Mulliken atomic charge distribution and molecular electrostatic potential (MEPs) analyses. Spectroscopic analysis has been performed for the better understanding of the interaction of pyrrole on ZnO clusters. It is interesting to note that there is a reduction in energy gap, which causes an increase in electrical conductivity in pyrrole adsorbed geometries and hence confirms that the title compounds can be used in photovoltaic or bio-solar cell applications. As a result, Zn3O3 cluster was renewed to awfully conductive and more solid system upon pyrrole adsorption due to higher reduction in energy gap than Zn6O6 cluster. It can be presumed that the present study may have room for the fields such as solar cell, biomedicine, sensing and catalytic applications