Research

We are interested in exploring the potential of 2D materials and van der Waals heterostructures (especially, hybrid organic/2D heterostructures) for application in flexible, portable and wearable devices.

Representative publications:

• Effect of molecular rotation and concentration on the adsorption of pentacene molecules on two-dimensional monolayer transition metal dichalcogenides, E. Black and J. M. Morbec, Electron. Struct. 6 025008 (2024). arXiv:2312.13025

• Interaction between pentacene molecules and monolayer transition metal dichalcogenides, E. Black, P. Kratzer and J. M. Morbec, Phys. Chem. Chem. Phys. 25, 29444 (2023). arxiv.org/abs/2304.08619

We are interested in investigating how applied strain and the presence of defects and dopants affect the mechanical, magnetic, electronic, and optical properties of materials of different dimensionalities.

Representative publications: 

• A comprehensive study on the processing of Co:ZnO nanostructured ceramics: defect chemistry engineering and grain growth kinetics, R. T. da Silva et al., J. Mater. Sci. Technol. 138, 221 (2023). arXiv:2203.02344

• Defect induced room temperature ferromagnetism in high quality Co-doped ZnO bulk samples, M. P. F. de Godoy et al., J. Alloys Compd. 859, 157772 (2021). arxiv.org/abs/2007.14140

• Single-atom vacancy in monolayer phosphorene: a comprehensive study of stability and magnetism under applied strain. Juliana M. Morbec, Gul Rahman and Peter Kratzer, J. Mag. Mag. Mat. 465, 546 (2018).

• Intrinsic magnetism in nanosheets of SnO2 : a first-principles study. Gul Rahman, Víctor M. García-Suárez and Juliana M. Morbec, J. Mag. Mag. Mat. 328, 104-108 (2013).

Interfaces between organic molecules and metal surfaces are fundamental constituents of numerous organic optoelectronic devices and play important roles in their performance. Thus, understanding the adsorption of organic molecules on metal surfaces and the interactions at such organic/metal interfaces is crucial to develop efficient devices. In our group, we investigate the interaction between oligoacene molecules (e.g., pentacene, anthracene, naphthalene) and metal surfaces.

Representative publications: 

• Chemisorption and physisorption at the metal-organic interface: bond energies of naphthalene and azulene on coinage metal surfaces, Stefan Kachel et al., J. Phys. Chem. C 124, 8257 (2020).

• Molecule–Metal Bond of Alternant versus Nonalternant Aromatic Systems on Coinage Metal Surfaces: Naphthalene versus Azulene on Ag(111) and Cu(111). Benedikt Klein et al., J. Phys. Chem. C 123, 29219 (2019).

• The role of the van der Waals interactions in the adsorption of anthracene and pentacene on the Ag(111) surface. Juliana M. Morbec and Peter Kratzer, J. Chem. Phys. 146, 034702 (2017).

Photoelectrochemical water splitting is an attractive way to convert solar energy into hydrogen fuel. In this process, a semiconductor electrode absorbs photons from the solar spectrum to excite electrons and holes that will drive the decomposition of water into hydrogen and oxygen. We use first-principles methods to investigate the electronic, optical and charge transport properties of semiconducting materials with potential to be used as photoelectrodes in water splitting devices.

Representative publications: 

• Experimental and computational investigation of Lanthanide ion doping on BiVO4 photoanodes for solar water splitting. Gokul V. Govindaraju, Juliana M. Morbec, Giulia Galli, and Kyoung-Shin Choi, J. Phys. Chem. C 122, 19416 (2018).

• Charge transport properties of bulk Ta3N5 from first principles. Juliana M. Morbec and Giulia Galli, Phys. Rev. B 93, 035201 (2016).

• Optoelectronic properties of Ta3N5: A joint theoretical and experimental study. Juliana M. Morbec, I. Narkeviciute, Thomas F. Jaramillo, and Giulia Galli, Phys. Rev. B 90, 155204 (2014).