Phase equilibria, defect chemistry and semiconducting properties of CdTe(s) : Thermodynamic modeling

A thermodynamic analysis of the phase equilibria, defect chemistry, and semiconducting properties for CdTe(s) has been established on the basis of the compound energy model. Reported defect density data from a first-principles calculation have been used together with the experimentally measured phase diagram and carrier concentration data in the evaluation of thermodynamic model parameters. The excellent agreement between the various calculated and most of the experimental data indicates that a consistent thermodynamic description for the CdTe(s) phase has been obtained. This is a good illustration of how phase diagram calculations can be used in the refinement of first-principles calculations of defect formation energies.