A comprehensive study on the processing of Co:ZnO nanostructured ceramics: Defect chemistry engineering and grain growth kinetics (2022)
Journal Article
da Silva, R., Morbec, J., Rahman, G., & de Carvalho, H. (2022). A comprehensive study on the processing of Co:ZnO nanostructured ceramics: Defect chemistry engineering and grain growth kinetics. Journal of Materials Science and Technology, 221-232. https://doi.org/10.1016/j.jmst.2022.07.038

In this report, we present a systematic study on the preparation of Co:ZnO ceramics via a standard solid-state route from different Co precursors (Co3O4, CoO, and metallic Co) and atmospheres (O2 and Ar). Particular emphasis is given to defect chemis... Read More about A comprehensive study on the processing of Co:ZnO nanostructured ceramics: Defect chemistry engineering and grain growth kinetics.

Defect induced room temperature ferromagnetism in high quality Co-doped ZnO bulk samples (2021)
Journal Article
de Godoy, M., Gratens, X., Chitta, V., Mesquita, A., de Lima Jr., M., Cantarero, A., …de Carvalho, H. (2021). Defect induced room temperature ferromagnetism in high quality Co-doped ZnO bulk samples. Journal of Alloys and Compounds, 157772 - 157772. https://doi.org/10.1016/j.jallcom.2020.157772

The nature of the often reported room temperature ferromagnetism in transition metal doped oxides is still a matter of huge debate. Herein we report on room temperature ferromagnetism in high quality Co-doped ZnO (Zn1-xCoxO) bulk samples synthesized... Read More about Defect induced room temperature ferromagnetism in high quality Co-doped ZnO bulk samples.

Chemisorption and Physisorption at the Metal/Organic Interface: Bond Energies of Naphthalene and Azulene on Coinage Metal Surfaces (2020)
Journal Article
Kachel, S. R., Klein, B. P., Morbec, J. M., Schöniger, M., Hutter, M., Schmid, M., …Michael Gottfried, J. (2020). Chemisorption and Physisorption at the Metal/Organic Interface: Bond Energies of Naphthalene and Azulene on Coinage Metal Surfaces. Journal of Physical Chemistry C, 8257 - 8268. https://doi.org/10.1021/acs.jpcc.0c00915

Organic/inorganic hybrid interfaces play a prominent role in organic (opto)electronics, heterogeneous catalysis, sensors, and other current fields of technology. The performance of the related devices and processes depends critically on the nature an... Read More about Chemisorption and Physisorption at the Metal/Organic Interface: Bond Energies of Naphthalene and Azulene on Coinage Metal Surfaces.

Molybdenum Disulfide Nanoflakes Grown by Chemical Vapor Deposition on Graphite: Nucleation, Orientation, and Charge Transfer (2020)
Journal Article
Pollmann, E., Morbec, J. M., Madauss, L., Broeckers, L., Kratzer, P., & Schleberger, M. (2020). Molybdenum Disulfide Nanoflakes Grown by Chemical Vapor Deposition on Graphite: Nucleation, Orientation, and Charge Transfer. Journal of Physical Chemistry C, 124(4), 2689-2697. https://doi.org/10.1021/acs.jpcc.9b10120

Two-dimensional molybdenum disulfide on graphene grown by chemical vapor deposition is a promising van der Waals system for applications in optoelectronics and catalysis. To extend the fundamental understanding of growth and intrinsic properties of m... Read More about Molybdenum Disulfide Nanoflakes Grown by Chemical Vapor Deposition on Graphite: Nucleation, Orientation, and Charge Transfer.

Surface structural phase transition induced by the formation of metal–organic networks on the Si(111)-v7×v3-In surface (2019)
Journal Article
Suzuki, T., Lawrence, J., Morbec, J., Kratzer, P., & Costantini, G. (2019). Surface structural phase transition induced by the formation of metal–organic networks on the Si(111)-v7×v3-In surface. Nanoscale, 21790-21798. https://doi.org/10.1039/C9NR07074E

We studied the adsorption of 7,7,8,8-tetracyanoquinodimethane (TCNQ) on the Si(111)v7×v3 In surface, a known surface superconductor. Scanning tunneling microscopy shows the development of a surface-confined metal–organic network (SMON) where TCNQ mol... Read More about Surface structural phase transition induced by the formation of metal–organic networks on the Si(111)-v7×v3-In surface.

The Molecule-Metal Bond of Alternant versus Nonalternant Aromatic Systems on Coinage Metal Surfaces: Naphthalene versus Azulene on Ag(111) and Cu(111) (2019)
Journal Article
Klein, B. P., Morbec, J. M., Franke, M., Greulich, K. K., Sachs, M., Parhizkar, S., …Michael Gottfried, J. (2019). The Molecule-Metal Bond of Alternant versus Nonalternant Aromatic Systems on Coinage Metal Surfaces: Naphthalene versus Azulene on Ag(111) and Cu(111). Journal of Physical Chemistry C, 29219-29230. https://doi.org/10.1021/acs.jpcc.9b08824

Interfaces between polycyclic p-electron systems and metals play prominent roles in organic or graphene-based (opto)electronic devices, in which performance-related parameters depend critically on the properties of metal/semiconductor contacts. Here,... Read More about The Molecule-Metal Bond of Alternant versus Nonalternant Aromatic Systems on Coinage Metal Surfaces: Naphthalene versus Azulene on Ag(111) and Cu(111).

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.

Indium coverage of the Si(111)- 7×3 -In surface (2017)
Journal Article
Suzuki, T., Lawrence, J., Walker, M., Morbec, J., Blowey, P., Yagyu, K., …Costantini, G. (2017). Indium coverage of the Si(111)- 7×3 -In surface. Physical Review B, https://doi.org/10.1103/PhysRevB.96.035412

The indium coverage of the Si(111)-v7×v3-In surface is investigated by means of x-ray photoelectron spectroscopy and first-principles density functional theory calculations. Both experimental and theoretical results indicate that the In coverage is a... Read More about Indium coverage of the Si(111)- 7×3 -In surface.

Mechanical and electronic properties of SiC nanowires: An ab initio study (2017)
Journal Article
Oliveira, J., Morbec, J., & Miwa, R. (2017). Mechanical and electronic properties of SiC nanowires: An ab initio study. Journal of Applied Physics, 104302 - 104302. https://doi.org/10.1063/1.4977996

Using first-principles calculations, based on the density functional theory, we have investigated the mechanical and electronic properties of hydrogen-passivated 3C-, 2H-, 4H-, and 6H-SiC nanowires (NWs), analyzing the effects of the diameter on thes... Read More about Mechanical and electronic properties of SiC nanowires: An ab initio study.

The role of the van der Waals interactions in the adsorption of anthracene and pentacene on the Ag(111) surface (2017)
Journal Article
Abreu Da Silva Morbec, J. M., & Kratzer, P. (2017). The role of the van der Waals interactions in the adsorption of anthracene and pentacene on the Ag(111) surface. Journal of Chemical Physics, 034702 -034702. https://doi.org/10.1063/1.4973839

Using first-principles calculations based on density-functional theory (DFT), we investigated the effects of the van der Waals (vdW) interactions on the structural and electronic properties of anthracene and pentacene adsorbed on the Ag(111) surface.... Read More about The role of the van der Waals interactions in the adsorption of anthracene and pentacene on the Ag(111) surface.

Charge transport properties of bulk Ta3N5 from first principles (2016)
Journal Article
Morbec, J. M., & Galli, G. (2016). Charge transport properties of bulk Ta3N5 from first principles. Physical Review B, https://doi.org/10.1103/PhysRevB.93.035201

Tantalum nitride is considered a promising material for photoelectrochemical water splitting, however, its charge transport properties remain poorly understood. We investigated polaronic and band transport in Ta3N5
using first-principles calculatio... Read More about Charge transport properties of bulk Ta3N5 from first principles.

Optoelectronic properties ofTa3N5: A joint theoretical and experimental study (2014)
Journal Article
Morbec, J. M., Narkeviciute, I., Jaramillo, T. F., & Galli, G. (2014). Optoelectronic properties ofTa3N5: A joint theoretical and experimental study. Physical review B: Condensed matter and materials physics, https://doi.org/10.1103/PhysRevB.90.155204

A joint theoretical and experimental study of the optoelectronic properties of Ta3N5 was conducted by means of ab initio calculations and ellipsometry measurements. Previous experimental work on Ta3N5 has not been conclusive regarding the direct or i... Read More about Optoelectronic properties ofTa3N5: A joint theoretical and experimental study.