Abstract

S. Dheivamalar¹ and K. Bansura banu^1,2

DOI : http://dx.doi.org/10.13005/ojc/340509

In this study, the electronic and structural properties of drum structured Mo-doped Zn₆O₆ (MoZn₅O₆) cluster as the π conjugated bridging in the dye-sensitized solar cells (DSSC) were compared with its pristine form by density functional theory (DFT) calculations under Gaussian 09 Program. The frontier molecular orbital study was explored to determine the charge transport characteristics of donor-acceptor moieties over the entire visible range and the electron injection from the valence band (LUMO) orbital to the conduction band (HOMO) orbital of MoZn₅O₆. The energy gap (E_g), binding energy (E_B), global reactivity descriptors, thermodynamic parameters and the dipole moment were also calculated for MoZn₅O₆ and compared with Zn₆O₆. The density of states (DOS) of MoZn₅O₆ material was investigated to demonstrate the importance of d orbital of Mo atom in hybridization. To examine the charge distribution, Mulliken atomic charge distribution and molecular electrostatic potential (MEP) were analyzed. A spectroscopic study was included for the better perception of the interaction of Mo with Zn₆O₆ cluster. The increased value of the first-order hyperpolarizability of MoZn₅O₆ from its pure clustermanifests the MoZn₅O₆ is a better candidate with the superior nonlinear optical property. The analysis of UV-Vis spectra through the time-dependent density functional theory (TD-DFT)  discovers that the MoZn₅O₆ has larger light harvesting efficiency (LHE) which influences the higher photon to current conversion efficiency. As a result, the valence band (LUMO) of MoZn₅O₆ is intense than the conduction band (HOMO) of MoZn₅O₆ making an increase in the open circuit voltage (V_OC) and hence it confirms that the MoZn₅O₆ material can be a used in photovoltaic applications.

MoZn5O6; Nanocluster; Photovoltaic applications; Thermodynamic parameters; Zn6O6

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