3 papers
Predicting the Energetic Stabilization of Janus-MoSSe/AlN Heterostructures: A DFT Study
Ramiro M. dos Santos, Marcelo L. Pereira Junior, Luiz F. Roncaratti Junior +1
The packing mechanisms between Janus-MoSSe and Aluminum-Nitride (AlN) sheets were systematically investigated by using Density Function Theory calculations. Results show that the s…
On the Adsorption Mechanism of Caffeine on MAPbI3 Perovskite Surfaces: A Combined UMC--DFT Study
Luiz A. Ribeiro Junior, Raphael M. Tromer, Ramiro M. dos Santos +1
Recently, it was experimentally shown that the performance and thermal stability of the perovskite MAPbI were improved upon the adsorption of a molecular layer of caffeine. In…
Structural and Electronic Properties of Defective AlN/GaN Hybrid Nanostrutures
Ramiro Marcelo dos Santos, Acrisio Lins de Aguiar, Jonathan da Rocha Martins +3
Due to the wide range of possible applications, atomically thin two-dimensional heterostructures have attracted much attention. In this work, using first-principles calculations, w…