A5107062060- 2D Materials and Applications
- ZnO doping and properties
- Molecular Junctions and Nanostructures
- Graphene research and applications
- Magnetic and transport properties of perovskites and related materials
- Copper-based nanomaterials and applications
- Chalcogenide Semiconductor Thin Films
- Advanced Thermoelectric Materials and Devices
- Perovskite Materials and Applications
- Electronic and Structural Properties of Oxides
- Boron and Carbon Nanomaterials Research
- Heusler alloys: electronic and magnetic properties
- Carbon Nanotubes in Composites
- Topological Materials and Phenomena
Centre National de la Recherche Scientifique
2012-2020
Laboratoire de Chimie Théorique
2019-2020
Université de Lorraine
2015-2020
Korea Advanced Institute of Science and Technology
2016-2019
Laboratoire de Physique et Chimie Théoriques
2019
Uppsala University
2015
Laboratoire de Cristallographie, Résonance Magnétique et Modélisations
2015
Université de Bourgogne
2013-2014
Laboratoire Interdisciplinaire Carnot de Bourgogne
2013-2014
Institut de Physique et Chimie des Matériaux de Strasbourg
2012
We use first-principle calculations to investigate the electronic structure of InSe and In2Se3. The interlayer binding energy is found be in same range as for other 2D systems, monolayers are dynamically stable, which suggest possibility obtain them isolated layers. GW approximation including spin-orbit used bandgaps, relevant application electronics. Also, it shown that an electric field perpendicular layers can induce a semiconductor metal transition this family compounds.
We have used density functional theory to investigate the dynamical stability and electronic structure of several new semiconducting two-dimensional single layers, with chemical compositions such as ${\mathrm{AB}X}_{3}$ ${\mathrm{A}}_{2}{X}_{3}$. The calculated interlayer binding energies absence imaginary states in phonon spectra indicate possibility isolate them form a layer. Also, band edges reveal that some these materials are promising candidates for water-splitting applications.
Using density functional theory, we study the electronic properties of several halide monolayers. We show that their bandgaps, as obtained with HSE hybrid functional, range between 3.0 and 7.5 eV phonon spectra are dynamically stable. Additionally, under an external electric field some these systems exhibit a semiconductor-to-metal transition.
We report the electronic structures of Ta-doped anatase TiO${}_{2}$ thin films grown by pulsed laser deposition (PLD) with varying magnetization using a combination first-principles calculations and near-edge x-ray absorption fine structure (NEXAFS) spectroscopy. The roles Ta doping Ti vacancies are clarified, observed room-temperature ferromagnetism is attributed to localized magnetic moments at vacancy sites ferromagnetically ordered electron charge carriers. O $K$-edge spectra exhibit...
The energetics and transport properties of a single aromatic molecule (C${}_{14}$H${}_{10}$) in interaction with metallic single-walled carbon nanotube (SWCNT) have been studied using state-of-the-art density functional calculations. In both adsorption encapsulation configurations, we show that the fundamental importance weak van der Waals (vdW) interactions is to stabilize position molecule. These treated through ab initio linear combination atomic orbitals (LCAO-${S}^{2}$) method including...