jp411903z_si_001.pdf (1.57 MB)
Ab Initio Study of H2 Associative Desorption on Ad-Dimer Reconstructed Si(001) and Ge(001)-(2×1) Surfaces
journal contribution
posted on 2014-05-15, 00:00 authored by R. C. Longo, J. H. G. Owen, S. McDonnell, J. B. Ballard, R. M. Wallace, J. N. Randall, Y. J. Chabal, K. ChoWe investigate the pathways of hydrogen
migration and associative
desorption of H2 on the Si(001) and Ge(001)-(2×1)
reconstructed surfaces with adsorbed ad-dimers, using density functional
theory methods. Although the trends obtained with common semilocal
exchange–correlation functionals such as the generalized gradient
approximation are correct, we show that the use of exact short-range
Fock exchange in the calculations (by means of hybrid functionals)
strongly affects the magnitude of the desorption barriers, especially
for Ge surfaces, leading to a better estimate of the desorption temperatures.
Our results for H2 desorption kinetic barriers are well-supported
experimentally and can therefore help to elucidate the mechanisms
driving atomic layer epitaxy growth processes.