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

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Title Statement <strong>The adsorption mechanism, structural and electronic properties of pyrrole adsorbed ZnO nano clusters in the field photovoltaic cells by density functional theory</strong>
 
Added Entry - Uncontrolled Name Sethupandian, Dheivamalar ; Periyar EVR College
Banu, K Bansura ; PG and Research Department of Physics, Holy Cross College (Autonomous), Tiruchirappalli 620 002, India
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Uncontrolled Index Term atomic and molecular physics
Nano-cluster; Zn3O3; Zn6O6; DFT; Adsorption; Density of states
 
Summary, etc. An exhaustive quantum chemical analysis of structural and electronic properties have been investigated for pure and pyrrole adsorption on semiconductor nano-clusters Zn<sub>3</sub>O<sub>3</sub> (P-Zn<sub>3</sub>O<sub>3</sub>) and Zn<sub>6</sub>O<sub>6</sub> (P-Zn<sub>6</sub>O<sub>6</sub>) 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 (E<sub>g</sub>), adsorption energy (E<sub>ad</sub>), 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, Zn<sub>3</sub>O<sub>3</sub> cluster was renewed to awfully conductive and more solid system upon pyrrole adsorption due to higher reduction in energy gap than Zn<sub>6</sub>O<sub>6 </sub>cluster. It can be presumed that the present study may have room for the fields such as solar cell, biomedicine, sensing and catalytic applications.
 
Publication, Distribution, Etc. Indian Journal of Pure & Applied Physics (IJPAP)
2019-11-18 12:17:44
 
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http://op.niscair.res.in/index.php/IJPAP/article/view/20012
 
Data Source Entry Indian Journal of Pure & Applied Physics (IJPAP); ##issue.vol## 57, ##issue.no## 10 (2019): Indian Journal of Pure & Applied Physics
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJPAP/article/download/20012/0
http://op.niscair.res.in/index.php/IJPAP/article/download/20012/61309
http://op.niscair.res.in/index.php/IJPAP/article/download/20012/61310
http://op.niscair.res.in/index.php/IJPAP/article/download/20012/61311
http://op.niscair.res.in/index.php/IJPAP/article/download/20012/61312
 
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