218 citations · 562 across the 16 of their papers we have counts for
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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…