218 citations · 562 across the 16 of their papers we have counts for
16 papers
Local structural disorder in crystalline materials
Marios Zacharias, Jacky Even
Local positional disorder in soft, anharmonic materials has emerged as a central factor in shaping their electronic, vibrational, optical, and transport properties. Viewed mainly a…
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…
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…
Two-dimensional perovskites with maximum symmetry enable exciton diffusion length exceeding 2 micrometers
Jin Hou, Jared Fletcher, Siedah J. Hall +15
Realizing semiconductors with high symmetry of their crystallographic structures has been a virtue of inorganic materials and has resulted in novel physical behaviors. In contrast,…
Efficient First-Principles Framework for Overdamped Phonon Dynamics and Anharmonic Electron-Phonon Coupling in Superionic Materials
Yuxuan Wang, Marios Zacharias, Xiao Zhang +4
Relying on the anharmonic special displacement method, we introduce an ab initio quasistatic polymorphous framework to describe local disorder, anharmonicity, and electron-phonon c…
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…
Overcoming the surface paradox: Buried perovskite quantum dots in wide-bandgap perovskite thin films
Hao Zhang, Altaf Pasha, Isaac Metcalf +25
Colloidal perovskite quantum dots (PQDs) are an exciting platform for on-demand quantum, and classical optoelectronic and photonic devices. However, their potential success is limi…
Three-Dimensional to Layered Halide Perovskites: A Parameter-Free Hybrid Functional Method for Predicting Electronic Band Gaps
Ibrahim Buba Garba, Lorenzo Trombini, Claudine Katan +4
Accurate prediction of electronic band gaps in halide perovskites using density functional theory is crucial for optoelectronic applications. Standard hybrid functionals like HSE a…
Circularly Polarized Luminescence Without External Magnetic Fields from Individual CsPbBr3 Perovskite Quantum Dots
Virginia Oddi, Chenglian Zhu, Michael A. Becker +8
Lead halide perovskite quantum dots (QDs), the latest generation of colloidal QD family, exhibit outstanding optical properties which are now exploited as both classical and quantu…
Intrinsic Limits of Charge Carrier Mobilities in Layered Halide Perovskites
Bruno Cucco, Joshua Leveillee, Viet-Anh Ha +4
Layered halide perovskites have emerged as potential alternatives to three-dimensional halide perovskites due to their improved stability and larger material phase space, allowing…
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…
Elastic softness of hybrid lead halide perovskites
A. C. Ferreira, A. Létoublon, S. Paofai +10
Much recent attention has been devoted towards unravelling the microscopic optoelectronic properties of hybrid organic-inorganic perovskites (HOP). Here we investigate by coherent…
Computational design of high performance hybrid perovskite on silicon tandem solar cells
A. Rolland, L. Pedesseau, A. Beck +7
In this study, the optoelectronic properties of a monolithically integrated series-connected tandem solar cell are simulated. Following the large success of hybrid organic-inorgani…
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…
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…