About cookies on this site Our websites require some cookies to function properly (required). In addition, other cookies may be used with your consent to analyze site usage, improve the user experience and for advertising. For more information, please review your options. By visiting our website, you agree to our processing of information as described in IBM’sprivacy statement. To provide a smooth navigation, your cookie preferences will be shared across the IBM web domains listed here.
Publication
Applied Physics Letters
Paper
CdTe surfaces: Characterizing dynamical processes with first-principles metadynamics
Abstract
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.