35 citations · 153 across the 13 of their papers we have counts for
13 papers
Co-adsorption mechanism drives CO oxidation on defective ZnS
P. R. A. de Oliveira, C. Codeço, M. G. Menezes +3
Reactivity on wide-bandgap semiconductor surfaces relies critically on the generation of active sites. In the case of CO oxidation, however, the mere presence of defects is insuffi…
Unveiling the multi-level structure of midgap states in Sb-doped MoX (X = S, Se, Te) monolayers
Marcos G. Menezes, Saif Ullah
In this study, we use DFT calculations to investigate the electronic and structural properties of MoX (X = S, Se, Te) monolayers doped with substitutional Sb atoms, with a cent…
An atomic scale study of Si-doped AlAs by cross-sectional scanning tunneling microscopy and density functional theory
D. Tjeertes, A. Vela, T. J. F. Verstijnen +6
Silicon (Si) donors in GaAs have been the topic of extensive studies since Si is the most common and well understood n-type dopant in III-V semiconductor devices and substrates. Th…
Electronic properties of substitutional impurities in graphene-like CN, -CN, and -CN
Saif Ullah, Pablo A. Denis, Marcos G. Menezes +2
We study the electronic and structural properties of substitutional impurities of graphenelike nanoporous materials CN, -, and -CN by means of density functiona…
Layer breathing and shear modes in multilayer graphene: A DFT-vdW study
Rafael R. Del Grande, Marcos G. Menezes, Rodrigo B. Capaz
In this work, we study structural and vibrational properties of multilayer graphene using density-functional theory (DFT) with van der Waals (vdW) functionals. Initially, we analyz…
Tight Binding Parametrization of Few-layer Black Phosphorus from First-Principles Calculations
Marcos G. Menezes, Rodrigo B. Capaz
We employ a tight-binding parametrization based on the Slater Koster model in order to fit the band structures of single-layer, bilayer and bulk black phosphorus obtained from firs…