1.1k citations · 2.2k across the 16 of their papers we have counts for
16 papers
Ruddlesden-Popper defects act as a free surface: role in formation and photophysical properties of CsPbI3
Weilun Li, Qimu Yuan, Yinan Chen +5
The perovskite semiconductor, CsPbI3, holds excellent promise for solar cell applications due to its suitable bandgap. However, achieving phase-stable CsPbI3 solar cells with high…
Roadmap on Photovoltaic Absorber Materials for Sustainable Energy Conversion
James C. Blakesley, Ruy S. Bonilla, Marina Freitag +83
Photovoltaics (PVs) are a critical technology for curbing growing levels of anthropogenic greenhouse gas emissions, and meeting increases in future demand for low-carbon electricit…
Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals
Guy Ohad, Stephen E. Gant, Dahvyd Wing +6
Using both time-dependent density functional theory (TDDFT) and the ``single-shot" plus Bethe-Salpeter equation (-BSE) approach, we compute optical band gaps and optical a…
Chemical Mapping of Excitons in Halide Double Perovskites
Raisa-Ioana Biega, Yinan Chen, Marina R. Filip +1
Halide double perovskites are an emerging class of semiconductors with tremendous chemical and electronic diversity. While their bandstructure features can be understood from front…
An Optimally-Tuned Starting Point for Single-Shot Calculations of Solids
Stephen E. Gant, Jonah B. Haber, Marina R. Filip +5
The dependence of ab initio many-body perturbation theory within the approximation on the eigensystem used in calculating quasiparticle corrections limits this method's predic…
Hot electron cooling in InSb probed by ultrafast time-resolved terahertz cyclotron resonance
Chelsea Q. Xia, Maurizio Monti, Jessica L. Boland +4
Measuring terahertz (THz) conductivity on an ultrafast time scale is an excellent way to observe charge-carrier dynamics in semiconductors as a function of time after photoexcitati…
Phonon Screening of Excitons in Semiconductors: Halide Perovskites and Beyond
Marina R. Filip, Jonah B. Haber, Jeffrey B. Neaton
The ab initio Bethe-Salpeter equation (BSE) approach, an established method for the study of excitons in materials, is typically solved in a limit where only static screening from…
Chemically-Localized Resonant Excitons in Silver-Pnictogen Halide Double Perovskites
Raisa-Ioana Biega, Marina R. Filip, Linn Leppert +1
Halide double perovskites with alternating silver and pnictogen cations are an emerging family of photoabsorber materials with robust stability and band gaps in the visible range.…
Band gaps of crystalline solids from Wannier-localization based optimal tuning of a screened range-separated hybrid functional
Dahvyd Wing, Guy Ohad, Jonah B. Haber +4
Accurate prediction of fundamental band gaps of crystalline solid state systems entirely within density functional theory is a long standing challenge. Here, we present a simple an…
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…
The Geometric Blueprint of Perovskites
Marina R. Filip, Feliciano Giustino
Perovskite minerals form an essential component of the Earth's mantle, and synthetic crystals are ubiquitous in electronics, photonics, and energy technology. The extraordinary che…
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…
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…
GW quasiparticle band gap of the hybrid organic-inorganic perovskite CHNHPbI: Effect of spin-orbit interaction, semicore electrons, and self-consistency
Marina R. Filip, Feliciano Giustino
We study the quasiparticle band gap of the hybrid organic-inorganic lead halide perovskite CHNHPbI, using many-body perturbation theory based on the approximation.…
Steric engineering of metal-halide perovskites with tunable optical band gaps
Marina R. Filip, Giles E. Eperon, Henry J. Snaith +1
Owing to their high energy-conversion efficiency and inexpensive fabrication routes, solar cells based on metal-organic halide perovskites have rapidly gained prominence as a disru…
GW quasiparticle band structures of stibnite, antimonselite, bismuthinite, and guanajuatite
Marina R. Filip, Christopher E. Patrick, Feliciano Giustino
We present first-principles calculations of the quasiparticle band structures of four isostructural semiconducting metal chalcogenides AB (with A = Sb, Bi and B = S, Se) of…