Quantum Chemical Studies Of Nitrogen Substitution On ZnO Nanoclusters Stability

S. Sriram, R. Chandiramouli*, A. Thayumanavan

School of Electrical & Electronics Engineering, SASTRA University, Thanjvaur, Tamilnadu, 613401, India

Adv. Mater. Lett., 2015, 6 (5), pp 446-451

DOI: 10.5185/amlett.2015.5786

Publication Date (Web): May 05, 2015

E-mail: rcmoulii@gmail.com


Importance of p-type transparent conducting oxide (TCO) is much needed in the optoelectronics industry. Due to lack of intrinsic p-type TCO, it is necessary to design or tune the properties existing n-type TCO are very essential. This present work describes, n-type ZnO is tuned to p-type by doping of nitrogen on to the nanocluster. The structural stability of ZnxOx-1N for x=(2-5) is optimized using Gaussian 09 program package with a B3LYP/6-31G level basis set. The optimization result shows that when the cluster size increases the stability also increases. The dipole moment depends on the structure of the ZnxOx-1N cluster. These optimized structural geometries are used to calculate the binding energy, HOMO-LUMO energy gap, ionization potential and electron affinity of nanoclusters. The binding energy for ring structures is found to be more than the other two structures. Vibrational analysis is carried out for all the structures and reported. The ring structure is found to be more stable than the linear and 3D structures. The findings of the present work will provide an insight to synthesis, p-type ZnO nanoclusters.


Nanocluster, ZnO: N,DFT, binding energy, structural stability.

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