218 citations · 649 across the 21 of their papers we have counts for
22 papers
III-V antiphase boundaries are not generated by Si or Ge substrate step edges
Charles Cornet, Sreejith Pallikkara Chandrasekharan, Audrey Gilbert +7
We critically review recent experimental and theoretical advances on the valence- and structure-mismatched heteroepitaxy of III-V semiconductors on group-IV substrates. We examine…
The impact of interfacial chemistry on the band offset of GaAs/GaO heterostructures
Sofia Apergi, Alfredo Pasquarello, Charles Cornet +1
GaO/GaAs heterojunctions are emerging as promising candidates for next-generation power electronics, photonics, and energy devices, leveraging the high breakdown voltage an…
Strong and Engineerable Optical Anisotropy in Easily Integrable Epitaxial SrO(SrTiO 3 ) N Ruddlesden--Popper Thin Layers
Mohamed Oussama Bounab, Clarisse Furgeaud, Sébastien Cueff +7
Optical anisotropy is a key property for numerous photonic devices. However, bulk anisotropic materials suitable for such applications remain relatively scarse and are often challe…
Full ab initio atomistic approach for morphology prediction of hetero-integrated crystals: A confrontation with experiments
Sreejith Pallikkara Chandrasekharan, Sofia Apergi, Chen Wei +6
Here, we propose a comprehensive first-principle atomistic approach to predict the Wulff-Kaischew equilibrium shape of crystals heterogeneously integrated on a dissimilar material.…
Roadmap for electronic structure, anharmonicity, and electron-phonon calculations in locally disordered inorganic and hybrid halide perovskites
Marios Zacharias, George Volonakis, Laurent Pedesseau +3
The role of data in modern materials science becomes more valuable and accurate when effects such as electron-phonon coupling and anharmonicity are included, providing a more reali…
Electron-phonon couplings in polymorphous crystals
Marios Zacharias, George Volonakis, Laurent Pedesseau +3
Positional polymorphism in solids refers to locally disordered unit cells that, on average, reproduce the high-symmetry structures observed in diffraction experiments. Standard the…
Efficient absolute interface energy calculations for heterostructures: Synergy between localized basis sets and surface passivation techniques
Sreejith Pallikkara Chandrasekharan, Sofia Apergi, Charles Cornet +1
Heterostructures combining diverse physico-chemical properties are increasingly in demand for a wide range of applications in modern science and technology. However, despite their…
Computational assessment of non-polar and polar GaP terminations for photoelectrochemical water splitting
Sofia Apergi, Sreejith Pallikkara Chandrasekharan, Charles Cornet +1
With photoelectrochemical water splitting being one of the most promising approaches for clean energy production and storage, the search for efficient photoelectrode materials is g…
Empirical approaches to Fröhlich excitonic polarons in polar semiconductors
Jacky Even, Simon Thebaud, Aseem Rajan Kshirsagar +4
The excitonic correlation between electron and hole and these carriers' interactions with underlying crystal lattice govern the opto-electronic response of semiconductors. The latt…
Flexible and Efficient Semi-Empirical DFTB Parameters for Electronic Structure Prediction of 3D, 2D Iodide Perovskites and Heterostructures
Junke Jiang, Tammo van der Heide, Simon Thébaud +11
Density Functional Tight-Binding (DFTB), an approximative approach derived from Density Functional Theory (DFT), has the potential to pave the way for simulations of large periodic…
Inevitable Si surface passivation prior to III-V/Si epitaxy: A strong impact on wetting properties
S. Pallikkara Chandrasekharan, D. Gupta, C. Cornet +1
Here, we quantitatively estimate the impact of the inevitable Si surface passivation prior to III-V/Si hetero-epitaxy on the surface energy of the Si initial substrate, and explore…
Determination of III-V/Si absolute interface energies: impact on wetting properties
S. Pallikkara Chandrasekharan, I. Lucci, D. Gupta +2
Here, we quantitatively determine the impact of III-V/Si interface atomic configuration on the wetting properties of the system. Based on a description at the atomic scale using de…
Antiphase boundaries in III-V semiconductors: Atomic configurations, band structures and Fermi levels
L. Chen, L. Pedesseau, Y. Léger +3
Here, we comprehensively investigate the atomic structures and electronic properties of different antiphase boundaries in III-V semiconductors with different orientations and stoic…
Electronic Structure and Stability of CsTiX and CsZrX (XBr,I) Vacancy Ordered Double Perovskites
B. Cucco, G. Bouder, L. Pedesseau +4
Vacancy ordered halide perovskites have been extensively investigated as promising lead-free alternatives to halide perovskites for various opto-electronic applications. Among thes…
A universal description of III-V/Si epitaxial growth processes
I. Lucci, S. Charbonnier, L. Pedesseau +15
Here, we experimentally and theoretically clarify III-V/Si crystal growth processes. Atomically-resolved microscopy shows that mono-domain 3D islands are observed at the early stag…
The role of lattice mismatch on the emergence of surface states in 2D hybrid perovskite quantum wells
M. Kepenekian, B. Traore, J. -C. Blancon +9
Surface states are ubiquitous to semiconductors and significantly impact the physical properties and consequently the performance of optoelectronic devices. Moreover, surface effec…
Unusual thickness dependence of exciton characteristics in 2D perovskite quantum wells
J. -C. Blancon, A. V. Stier, H. Tsai +12
Understanding the nature and energy distribution of optical resonances is of central importance in low-dimensional materials and its knowledge is critical for designing eff…
Al4SiC4 vibrational properties: Density Functional Theory calculations compared to Raman and Infrared spectroscopy measurements
L. Pedesseau, O. Chaix-Pluchery, M. Modreanu +5
Al4SiC4 is a wide band gap semiconductor with numerous potential technological applications. We report here the first thorough experimental Raman and Infrared (IR) investigation of…
Al4SiC4 würtzite crystal: structural, optoelectronic, elastic and piezoelectric properties
L. Pedesseau, J. Even, M. Modreanu +3
New experimental results supported by theoretical analyses are proposed for aluminum silicon carbide (Al4SiC4). A state of the art implementation of the Density Functional Theory i…
First principles study of a sodium borosilicate glass-former II: The glass state
Laurent Pedesseau, Simona Ispas, Walter Kob
We use ab initio simulations to investigate the properties of a sodium borosilicate glass of composition 3Na_2O-B_2O_3-6SiO_2. We find that the broadening of the first peak in the…
First principles study of a sodium borosilicate glass-former I: The liquid state
Laurent Pedesseau, Simona Ispas, Walter Kob
We use ab initio simulations to study the static and dynamic properties of a sodium borosilicate liquid with composition 3Na_2O-B_2O_3-6SiO_2, i.e. a system that is the basis of ma…
An electronic model for self-assembled hybrid organic/perovskite semiconductors: reverse band edge electronic states ordering and spin-orbit coupling
J. Even, L. Pedesseau, M. -A. Dupertuis +2
Based on density functional theory, the electronic and optical properties of hybrid organic/perovskite crystals are thoroughly investigated. We consider the mono-crystalline 4FPEPI…