Abstract
Atomic layer epitaxy (ALE) has been demonstrated to be an efficient method for growing high quality zinc sulfide thin layers with surface exchange reactions involving alternating zinc chloride and hydrogen sulfide gas pulses. In the present study quantum chemical methods have been used to elucidate molecular level mechanisms for this process. Chemisorption of zinc chloride on a clean, sulfur ending (002) surface of hexagonal ZnS is proposed to have several adsorption modes leading to different surface coverages and different growth mechanisms. Two mechanisms of this type have been developed and analyzed. A hydrogen covered zinc sulfide surface was also considered as an alternative substrate for the ALE reaction. A comparison of the mechanisms and their product distributions with experimental findings is presented.
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