CdTe surfaces: Characterizing dynamical processes with first-principles metadynamics

We study dynamical processes at CdTe surfaces using ab initio metadynamics simulations. The c (2×2) to (2×1) transition of the Te-terminated (001) surface is found to involve a " c (2×2) + (2×1) " intermediate, consistent with experiment, and crossing of ∼0.5 eV free-energy barriers at 400 K. Higher free-energy barriers (1.6-2.5 eV) are estimated for desorption of a Cd ion from Cd-terminated (001) and a CdTe unit from either Te-terminated (001) or (110) surfaces. Cd and Te exhibit a very different behavior. Concomitant to desorption, Te surface diffusion is observed as well as Te dimerization and bulk-surface Cd exchange events. © 2010 American Institute of Physics.