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Energy level alignment of vacancy-ordered halide double perovskites
Ibrahim Buba Garba, George Volonakis
Vacancy-ordered double perovskites have emerged as lead-free alternatives, offering remarkable stability and compositional tunability for optoelectronic applications. In this study…
Graphene-based technologies for energy applications, challenges and perspectives
Etienne Quesnel, Frédéric Roux, Fabrice Emieux +26
Here we report on technology developments implemented into the Graphene Flagship European project for the integration of graphene and graphene-related materials (GRMs) into energy…
Computational Screening and Discovery of Silver-Indium Halide Double Salts
Christos Tyrpenou, G. Krishnamurthy Grandhi, Paola Vivo +2
Perovskite-inspired materials have emerged as promising candidates for both outdoor and indoor photovoltaic applications owing to their favorable optoelectronic properties and redu…
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…
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,…
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…
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…
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…
Anharmonic electron-phonon coupling in ultrasoft and locally disordered perovskites
Marios Zacharias, George Volonakis, Feliciano Giustino +1
Anharmonicity and local disorder (polymorphism) are ubiquitous in perovskite physics, inducing various phenomena observed in scattering and spectroscopy experiments. Several of the…
Anharmonic lattice dynamics via the special displacement method
Marios Zacharias, George Volonakis, Feliciano Giustino +1
On the basis of the self-consistent phonon theory and the special displacement method, we develop an approach for the treatment of anharmonicity in solids. We show that this approa…
Fine Structure of Excitons in Vacancy Ordered Halide Double Perovskites
Bruno Cucco, Claudine Katan, Jacky Even +2
Vacancy ordered halide double perovskites (VODP) have been widely explored throughout the past few years as promising lead-free alternatives for optoelectronic applications. Yet, t…
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…
Hybrid Halide Perovskites: Fundamental Theory and Materials Design
Marina R. Filip, George Volonakis, Feliciano Giustino
Hybrid organic-inorganic halide perovskites have emerged as a disruptive new class of materials, exhibiting optimum properties for a broad range of optoelectronic applications, mos…
CsInAgCl: A new lead-free halide double perovskite with direct band gap
George Volonakis, Amir A. Haghighirad, Rebecca L. Milot +7
ABBX halide double perovskites based on bismuth and silver have recently been proposed as potential environmentally-friendly alternatives to lead-based hybrid hali…
Perovskite-perovskite tandem photovoltaics with optimized bandgaps
Giles E. Eperon, Tomas Leijtens, Kevin A. Bush +24
We demonstrate four and two-terminal perovskite-perovskite tandem solar cells with ideally matched bandgaps. We develop an infrared absorbing 1.2eV bandgap perovskite, $FA_{0.75}Cs…
Lead-Free Halide Double Perovskites via Heterovalent Substitution of Noble Metals
George Volonakis, Marina R. Filip, Amir Abbas Haghighirad +4
Lead-based halide perovskites are emerging as the most promising class of materials for next generation optoelectronics. However, despite the enormous success of lead-halide perovs…