529 citations · 1.9k across the 24 of their papers we have counts for
25 papers
Site-Selective Yttrium Substitution in Ti3AlC2 Enables Interlayer Engineering and Li Transport in Ti3C2Tx cathodes for High-Power Energy Storage
Tetiana Boichuk, Andrii Boichuk, Mahesh Eledath Changarath +5
In this work, we introduce a precursor-level strategy by substitutionally doping the Ti3AlC2 MAX precursor with a small amount of Yttrium during top-down MAX preparation. This allo…
Solvers for the Hermitian and the pseudo-Hermitian Bethe-Salpeter equation in the Yambo code: Implementation and Performance
Petru Milev, Blanca Mellado-Pinto, Muralidhar Nalabothula +8
We analyze the performance of two strategies in solving the structured eigenvalue problem deriving from the Bethe-Salpeter equation (BSE) in condensed matter physics. The BSE matri…
Magnon-phonon interactions from first principles
Khoa B. Le, Ali Esquembre-Kucukalic, Hsiao-Yi Chen +6
Modeling spin-wave (magnon) dynamics in novel materials is important to advance spintronics and spin-based quantum technologies. The interactions between magnons and lattice vibrat…
Light-matter interactions in layered materials and heterostructures: from moiré physics and magneto-optical effects to ultrafast dynamics and hybrid meta-photonics
Luca Sortino, Marcos H. D. Guimarães, Alejandro Molina-Sánchez +3
Layered two-dimensional (2D) materials have revolutionized how we approach light-matter interactions, offering unprecedented optical and electronic properties with the potential fo…
Beyond spin models in orbitally-degenerate open-shell nanographenes
J. C. G. Henriques, D. Jacob, A. Molina-Sánchez +3
The study of open-shell nanographenes has relied on a paradigm where spins are the only low-energy degrees of freedom. Here we show that some nanographenes can host low-energy exci…
Strong Coupling of Coherent Phonons to Excitons in Semiconducting Monolayer MoTe
Charles J. Sayers, Armando Genco, Chiara Trovatello +8
The coupling of the electron system to lattice vibrations and their time-dependent control and detection provides unique insight into the non-equilibrium physics of semiconductors.…
Phonons in MoSe2/WSe2 van der Waals heterobilayer
F. Mahrouche, K. Rezouali, F. Zaabar +1
We report first-principles calculations of the structural and vibrational properties of the synthesized two-dimensional van der Waals heterostructures formed by single-layers dicha…
Out-of-plane emission of trions in monolayer WSe2 revealed by whispering gallery modes of dielectric microresonators
D. Andres-Penares, M. K. Habil, A. Molina-Sánchez +3
The manipulation of light emitted by two-dimensional semiconductors grounds forthcoming technologies in the field of on-chip communications. However, these technologies require fro…
Time-dependent screening explains the ultrafast excitonic signal rise in 2D semiconductors
Valerie Smejkal, Florian Libisch, Alejandro Molina-Sanchez +2
We calculate the time evolution of the transient reflection signal in an MoS monolayer on a SiO/Si substrate using first-principles out-of-equilibrium real-time methods. Ou…
Interplay between spin proximity effect and charge-dependent exciton dynamics in MoSe / CrBr van der Waals heterostructures
T. P. Lyons, D. Gillard, A. Molina-Sánchez +9
Semiconducting ferromagnet-nonmagnet interfaces in van der Waals heterostructures present a unique opportunity to investigate magnetic proximity interactions dependent upon a multi…
Orbital Hall Insulating Phase in Transition Metal Dichalcogenide Monolayers
Luis M. Canonico, Tarik P. Cysne, Alejandro Molina-Sanchez +2
We show that H-phase transition metal dichalcogenides (TMDs) monolayers such as MoS and WSe, are orbital Hall insulators. They present very large orbital Hall conductivity…
Strongly coupled coherent phonons in single-layer MoS
C. Trovatello, H. P. C. Miranda, A. Molina-Sánchez +15
We present a transient absorption setup combining broadband detection over the visible-UV range with high temporal resolution (20fs) which is ideally suited to trigger and de…
Magneto-optical response of chromium trihalide monolayers: chemical trends
A. Molina-Sánchez, G. Catarina, D. Sangalli +1
Chromium trihalides (CrI, CrBr and CrCl) form a prominent family of isostructural insulating layered materials in which ferromagnetic order has been observed down to th…
Spin-layer locking of interlayer excitons trapped in moiré potentials
Mauro Brotons-Gisbert, Hyeonjun Baek, Alejandro Molina-Sánchez +7
Van der Waals heterostructures offer attractive opportunities to design quantum materials. For instance, transition metal dichalcogenides (TMDs) possess three quantum degrees of fr…
Many-body perturbation theory calculations using the yambo code
D. Sangalli, A. Ferretti, H. Miranda +17
yambo is an open source project aimed at studying excited state properties of condensed matter systems from first principles using many-body methods. As input, yambo requires groun…
Out-of-plane orientation of luminescent excitons in atomically thin indium selenide flakes
Mauro Brotons-Gisbert, Raphaël Proux, Raphaël Picard +5
Van der Waals materials offer a wide range of atomic layers with unique properties that can be easily combined to engineer novel electronic and photonic devices. A missing ingredie…
Excitonic States in Semiconducting Two-dimensional Perovskites
Alejandro Molina-Sánchez
Hybrid organic/inorganic perovskites have emerged as efficient semiconductor materials for applications in photovoltaic solar cells with conversion efficiency above 20 \%. Recent e…
Exciton-phonon coupling in the UV absorption and emission spectra of bulk hexagonal boron nitride
Fulvio Paleari, Henrique P. C. Miranda, Alejandro Molina-Sánchez +1
We present an \textit{ab initio} method to calculate phonon-assisted absorption and emission spectra in the presence of strong excitonic effects. We apply the method to bulk hexago…
Direct observation of intravalley spin relaxation in single-layer WS
Z. Wang, A. Molina-Sanchez, P. Altmann +12
In monolayer Transition Metal Dichalcogenides (TMDs) the valence and conduction bands are spin split because of the strong spin-orbit interaction. In tungsten-based TMDs the spin-o…
Inter- and intra-layer excitons in MoS/WS and MoSe/WSe heterobilayers
E. Torun, A. Molina-Sánchez, H. P. C. Miranda +1
Accurately described excitonic properties of transition metal dichalcogenide heterobilayers (HBLs) are crucial to comprehend the optical response and the charge carrier dynamics of…
Ab initio calculations of ultra-short carrier dynamics in 2D materials: valley depolarization in single-layer WSe
Alejandro Molina-Sánchez, Davide Sangalli, Ludger Wirtz +1
In single-layer WSe, a paradigmatic semiconducting transition metal dichalcogenide, a circularly polarized laser field can selectively excite electronic transitions in one of t…
Quantum interference effects in resonant Raman spectroscopy of single- and triple-layer MoTe from first principles
Henrique P. C. Miranda, Sven Reichardt, Guillaume Froehlicher +3
We present a combined experimental and theoretical study of resonant Raman spectroscopy in single- and triple-layer MoTe. Raman intensities are computed entirely from first pri…
Unified description of the optical phonon modes in -layer MoTe
Guillaume Froehlicher, Etienne Lorchat, François Fernique +4
-layer transition metal dichalcogenides provide a unique platform to investigate the evolution of the physical properties between the bulk (three dimensional) and monolayer (qua…
Probing quantum confinement within single core-multishell nanowires
Gema Martínez-Criado, Alejandro Homs, Benito Alén +6
Theoretically core-multishell nanowires under a cross-section of hexagonal geometry should exhibit peculiar confinement effects. Using a hard X-ray nanobeam, here we show experimen…