PHASE-EQUILIBRIA, DEFECT CHEMISTRY AND SEMICONDUCTING PROPERTIES OF CDTE(S) - THERMODYNAMIC MODELING

A thermodynamic analysis of the phase equilibria, defect chemistry, an d semiconducting properties for CdTe(s) has been established on the ba sis of the compound energy model. Reported defect density data from a first-principles calculation have been used together with the experime ntally measured phase diagram and carrier concentration data in the ev aluation of thermodynamic model parameters. The excellent agreement be tween the various calculated and most of the experimental data indicat es that a consistent thermodynamic description for the CdTe(s) phase h as been obtained. This is a good illustration of how phase diagram cal culations can be used in the refinement of first-principles calculatio ns of defect formation energies.