94 citations · 339 across the 10 of their papers we have counts for
11 papers
Relevance of Ge incorporation to control the physical behaviour of point defects in kesterite
Thomas Ratz, Ngoc Duy Nguyen, Guy Brammertz +2
To reduce the prominent VOC-deficit that limits kesterite-based solar cells efficiencies, Ge has been proposed over the recent years with encouraging results, as the reduction of t…
Halide perovskites: third generation photovoltaic materials empowered by metavalent bonding
Matthias Wuttig, Carl-Friedrich Schoen, Mathias Schumacher +4
Third-generation photovoltaic (PV) materials combine many advantageous properties, including a high optical absorption together with a large charge carrier mobility, facilitated by…
Opto-electronic properties and solar cell efficiency modelling of CuZnXS (X=Sn,Ge,Si) kesterites
Thomas Ratz, Jean-Yves Raty, Guy Brammertz +2
In this work, first principle calculations of CuZnSnS (CZTS), CuZnGeS (CZGS) and CuZnSiS (CZSS) are performed to highlight the impact of the cationic substi…
Metavalent bonding in crystalline solids: how does it collapse?
L. Guarneri, S. Jakobs, A. von Hoegen +10
The chemical bond is one of the most powerful, yet controversial concepts in chemistry, explaining property trends in solids. Recently, a novel type of chemical bonding has been id…
Discovering electron transfer driven changes in chemical bonding in lead chalcogenides (PbX, where X = Te, Se, S, O)
S. Maier, S. Steinberg, Y. Cheng +8
Understanding the nature of chemical bonding in solids is crucial to comprehend the physical and chemical properties of a given compound. To explore changes in chemical bonding in…
Incipient Metals: Functional Materials with a Unique Bonding Mechanism
Matthias Wuttig, Volker L. Deringer, Xavier Gonze +2
While solid-state materials are commonly classified as covalent, ionic, or metallic, there are cases that defy these iconic bonding mechanisms. A prominent example is given by phas…
Revealing the role of molecular rigidity on the fragility evolution of glass-forming liquids
C. Yildirim, J. -Y. Raty, M. Micoulaut
If quenched fast enough, a liquid is able to avoid crystallization and will remain in a metastable supercooled state down to the glass transition, with an important increase in vis…
Universal amorphous-amorphous transition in GexSe1-x glasses under pressure
Can Yildirim, Matthieu Micoulaut, Punit Boolchand +5
Pressure induced structural modifications in vitreous GeSe (where 10 x 25)are investigated using X-ray absorption spectroscopy (XAS) along with supple…
Understanding amorphous phase-change materials from the viewpoint of Maxwell rigidity
M. Micoulaut, J-Y. Raty, C. Otjacques +1
Phase-change materials (PCMs) are the subject of considerable interest because they have been recognized as potential active layers for next-generation non-volatile memory devices,…
Tetrahedral clustering in molten lithium under pressure
Isaac Tamblyn, Jean-Yves Raty, Stanimir A. Bonev
A series of electronic and structural transitions are predicted in molten lithium from first principles. A new phase with tetrahedral local order characteristic of bonded ma…
Dynamical, dielectric, and elastic properties of GeTe
R. Shaltaf, E. Durgun, J. -Y. Raty +2
The dynamical, dielectric and elastic properties of GeTe, a ferroelectric material in its low temperature rhombohedral phase, have been investigated using first-principles density…