The Open Nanoscience Journal




(Discontinued)

ISSN: 1874-1401 ― Volume 8, 2014

Effects of Moderate Amounts of Sulfur Substitutional Impurities on ZnO Using Density Functional Theory


The Open Nanoscience Journal, 2011, 5: 1-10

Manuel Alberto Flores-Hidalgo, Diana Barraza-Jimenez, Daniel Glossman-Mitnik

Centro de Investigacion en Materiales Avanzados, SC, Departamento de Simulacion Computacional y Modelado Molecular, Miguel de Cervantes 120 - Comp. Ind. Chihuahua - Chihuahua, Chih 31109, Mexico.

Electronic publication date 3/2/2011
[DOI: 10.2174/1874140101105010001]




Abstract:

A theoretical study on the effects of a moderate amount of sulfur when used as substituent impurity in place of oxygen in zinc oxide at its crystal form using Density Functional Theory (DFT). S-substituent amounts in percent go from 0.1% up to 1.0% and we analyze modifications in the crystal properties such as lattice characteristics, total energy, and gap energy. Lattice parameter c increased slightly as S-substituent percent increased, lattice parameter a had an opposite behavior because it decreased as the S-substituent increased and c/a rate had ups and downs but with very slight variation between consecutive values. Total energy calculations showed an increasing trend at all times and binding energy showed a decreasing trend at all times as the substituent percent increase but the variation between consecutive points was small. Gap energy had a decreasing trend with a maximum variation of 6.57% at 1.0% S-substituent from pristine ZnO. To correct DFT underestimation of gap energy we applied a correction factor and found a decreasing trend as the substituent percent increase and observed the highest difference from undoped ZnO was 1.42% at 1.0%S-substituent. We study the effects on the ZnO structure occurring when moderate S-substituent amounts from 0.1% to 1.0% are used and provide new knowledge to predict if the geometric and electronic structure changes may be suitable for new applications of ZnO in opto-electronics.


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