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Anion substitution in zinc chalcogenides
Karl Jug1, Viatcheslav A Tikhomirov
1Theoretische Chemie, Universität Hannover, Am Kleinen Felde 30, 30167 Hannover, Germany. jugthc@mbox.theochem.univ-hannover.de
Journal of Computational Chemistry
|May 13, 2006
Summary
Anion substitution in zinc chalcogenides is easier for oxygen replaced by sulfur than vice versa. This impacts crystal structure and energy, aligning with experimental findings.
Area of Science:
- Materials Science
- Computational Chemistry
- Solid State Physics
Background:
- Zinc chalcogenides (e.g., ZnO, ZnS) are important semiconductors.
- Understanding anion substitution is crucial for tuning material properties.
Purpose of the Study:
- Investigate anion substitution effects on zinc chalcogenide structure and energy.
- Model substitution energetics and interactions using computational methods.
Main Methods:
- Employed the semiempirical molecular orbital method MSINDO.
- Utilized cyclic clusters of varying sizes as model systems.
- Tested convergence of bulk properties with cluster size.
Main Results:
- Determined energetics of oxygen-sulfur substitution in ZnO and ZnS.
- Found O -> S substitution in ZnO is energetically favored over S -> O in ZnS.
- Observed energy oscillations due to doping atom interactions, influenced by ionic radii and band gap.
Conclusions:
- Computational results for anion substitution energetics agree with experimental observations.
- Anion size differences influence interaction energies and band gap modifications in doped zinc chalcogenides.
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