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Ab initio Calculation of the Depth‐Dependent Optical Reflectance From Layer‐by‐Layer Atomic Disorder
Author(s) -
Anderson Sean M.,
Mendoza Bernardo S.,
Carriles Ramón
Publication year - 2018
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201700487
Subject(s) - reflectivity , slab , phonon , ab initio , monolayer , layer (electronics) , materials science , molecular physics , diffuse reflectance infrared fourier transform , photon , optics , condensed matter physics , computational physics , chemistry , physics , nanotechnology , quantum mechanics , biochemistry , photocatalysis , geophysics , catalysis
We present a simple model to study the effects of displacing a single atomic monolayer on the linear optical properties of a material. As an example, we calculate the change in reflectance of a Si(111)(1 × 1):H slab after disordering successively deeper atomic layers. We find that the reflectance varies significantly at photon energies above 2.0 eV, and that the disordered slab produces a larger reflectance than the relaxed slab. The results also show a quantitative difference in the contribution from the odd and even atomic layers to the calculated reflectance. This simplified model is a first approach; also, it can be extended to consider more realistic systems that can be probed by techniques such as coherent acoustic phonon (CAP) spectroscopy, and can also be applied to two‐dimensional materials.