Reflections on the Use of Density Functional Theory in the Understanding of the Effects of Moderate Amounts of Sulfur Substitutional Impurities on ZnO

Reflections on the Use of Density Functional Theory in the Understanding of the Effects of Moderate Amounts of Sulfur Substitutional Impurities on ZnO

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. In order to correct the 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 optoelectronics.

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