185 citations · 223 across the 5 of their papers we have counts for
5 papers
Unveiling the impact of organic cation passivation on structural and optoelectronic properties of two-dimensional perovskites thin films
Israel C. Ribeiro, Pedro Ivo R. Moraes, Albert F. B. Bittencourt +1
Several organic cations have been used to passivate perovskite films; however, selecting the optimal cation remains challenging. In this work, we carried out density functional the…
Role of the Adsorption of Alkali Cations on Ultrathin -Layers of Two-dimensional Perovskites
Israel C. Ribeiro, Pedro Ivo R. Moraes, Albert F. B. Bittencourt +1
Metal-halide semiconductors have great potential for real-life photovoltaic applications; however, surface defects induce several challenges to the thermodynamic stability. Here, w…
(Meta-)stability and Core-Shell Dynamics of Gold Nanoclusters at Finite Temperature
Diego Guedes-Sobrinho, Weiqi Wang, Ian Hamilton +2
Gold nanoclusters have been the focus of numerous computational studies but an atomistic understanding of their structural and dynamical properties at finite temperature is far fro…
Understanding the Clean Interface between Covalent Si and Ionic Al2O3
H. J. Xiang, Juarez L. F. Da Silva, Howard M. Branz +1
The atomic and electronic structures of the (001)-Si/(001)-gamma-Al2O3 heterointerface are investigated by first principles total energy calculations combined with a newly develope…
Adsorption of Xe atoms on metal surfaces: New insights from first-principles calculations
Juarez L. F. Da Silva, Catherine Stampfl, Matthias Scheffler
The adsorption of rare gases on metal surfaces serve as the paradigm of weak adsorption where it is typically assumed that the adsorbate occupies maximally coordinated hollow sites…