CdTe surfaces: Characterizing dynamical processes with first-principles metadynamics

We study dynamical processes at CdTe surfaces using ab initio metadynamics simulations. The c(2X2) to (2X1) transition of the Te-terminated (001) surface is found to involve a "c(2X2) + (2X1)" intermediate, consistent with experiment, and crossing of similar to 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. (C) 2010 American Institute of Physics. [doi:10.1063/1.3499430]


Published in:
Applied Physics Letters, 97, -
Year:
2010
Keywords:
Laboratories:




 Record created 2011-12-16, last modified 2018-01-28


Rate this document:

Rate this document:
1
2
3
 
(Not yet reviewed)