title: A comprehensive understanding of the chemical vapour deposition of cadmium chalcogenides using Cd[(C6H5)2PSSe]2 single-source precursor: a density functional theory approach.
abstract: BACKGROUND
  The phosphinato complexes of group IIB are of great interest for their potential toward technological applications. A gas phase mechanistic investigation of the chemical vapour deposition of cadmium chalcogenides from the decomposition of Cd[(C6H5)2PSSe]2, as a single source precursor is carried out and reported herein within the framework of density functional theory at the M06/LACVP* level of theory.
  
  
  RESULTS
  The results reveal that the activation barriers and the product stabilities on the singlet potential energy surface (PES) favour CdS decomposition pathways, respectively. However, on the doublet PES, the activation barriers favour CdS while the product stabilities favour CdSe decomposition pathways, respectively. Contrary to the previously reported theoretical result for Cd[( (i) Pr)2PSSe]2, CdSe decomposition pathways were found to be the major pathways on both the singlet and the doublet PESs, respectively.
  
  
  CONCLUSIONS
  Exploration of the complex gas phase mechanism and a detailed identification of the reaction intermediates enable us to understand and optimise selective growth process that occur in a chemical vapour deposition.Graphical abstractStructure of Cd[(C6H5)2PSSe]2 single-source precursor.
authors.affiliation: Department of Chemistry, Kwame Nkrumah University of Science and Technology, Kumasi, Ghana.
authors.forename: Francis
authors.initials: F
authors.lastname: Opoku
authors.affiliation: Department of Chemistry, Kwame Nkrumah University of Science and Technology, Kumasi, Ghana.
authors.forename: Noah Kyame
authors.initials: NK
authors.lastname: Asare-Donkor
authors.affiliation: Department of Chemistry, Kwame Nkrumah University of Science and Technology, Kumasi, Ghana.
authors.forename: Anthony Adimado
authors.initials: AA
authors.lastname: Adimado
keywords: Chalcogenides; Chemical vapour deposition; Decomposition; Phosphinato; Potential energy surface
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