Publication

CdTe surfaces: Characterizing dynamical processes with first-principles metadynamics

Wanda Andreoni, Fabio Pietrucci, Guido Gerra
2010
Journal Articles

Abstract

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]

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https://infoscience.epfl.ch/entities/publication/f1fe007c-91b0-44f5-8c63-52cb994f60a4

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Wanda Andreoni, Fabio Pietrucci, Guido Gerra
2010
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/f1fe007c-91b0-44f5-8c63-52cb994f60a4

About this result

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CdTe surfaces: Characterizing dynamical processes with first-principles metadynamics

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