All Outputs (4)

Single-atom vacancy in monolayer phosphorene: A comprehensive study of stability and magnetism under applied strain (2018)
Journal Article
Abreu Da Silva Morbec, J. M., Rahman, G., & Kratzer, P. (2018). Single-atom vacancy in monolayer phosphorene: A comprehensive study of stability and magnetism under applied strain. Journal of Magnetism and Magnetic Materials, 546 -553. https://doi.org/10.1016/j.jmmm.2018.06.016

Using first-principles calculations based on density-functional theory we systematically investigate the effect of applied strain on the stability and on the electronic and magnetic properties of monolayer phosphorene with single-atom vacancy. We con... Read More about Single-atom vacancy in monolayer phosphorene: A comprehensive study of stability and magnetism under applied strain.

Commensurate versus incommensurate heterostructures of group-III monochalcogenides (2018)
Journal Article
Ur Rahman, A., Morbec, J. M., Rahman, G., & Kratzer, P. (2018). Commensurate versus incommensurate heterostructures of group-III monochalcogenides. Physical Review Materials, https://doi.org/10.1103/PhysRevMaterials.2.094002

First-principles calculations based on density-functional theory were performed to investigate heterostructures of group-III monochalcogenides (GaS, GaSe, InS, and InSe) and the effects of incommensurability on their electronic structures. We conside... Read More about Commensurate versus incommensurate heterostructures of group-III monochalcogenides.

Experimental and Computational Investigation of Lanthanide Ion Doping on BiVO4 Photoanodes for Solar Water Splitting (2018)
Journal Article
Govindaraju, G. V., Morbec, J. M., Galli, G. A., & Choi, K. (2018). Experimental and Computational Investigation of Lanthanide Ion Doping on BiVO4 Photoanodes for Solar Water Splitting. Journal of Physical Chemistry C, 19416 - 19424. https://doi.org/10.1021/acs.jpcc.8b05503

N-type bismuth vanadate (BiVO4) has emerged as one of the most promising photoanodes for use in water-splitting photoelectrochemical cells in recent years. However, its photoelectrochemical properties may be further enhanced by optimizing its band ga... Read More about Experimental and Computational Investigation of Lanthanide Ion Doping on BiVO4 Photoanodes for Solar Water Splitting.

Multifunctional nanostructured Co-doped ZnO: Co spatial distribution and correlated magnetic properties (2018)
Journal Article
da Silva, R. T., Mesquita, A., de Zevallos, A. O., Chiaramonte, T., Gratens, X., Chitta, V. A., …de Carvalho, H. B. (2018). Multifunctional nanostructured Co-doped ZnO: Co spatial distribution and correlated magnetic properties. Physical Chemistry Chemical Physics, 20257 - 20269. https://doi.org/10.1039/c8cp02870b

The correlation between the structural and magnetic properties of nanoparticulated Co-doped ZnO is reported and a kinetic-thermodynamic model for the processes of nucleation and growth of the nanoparticles is proposed.