Relativistic Solar Cells

Abstract

Hybrid AMX3 perovskites (A=Cs, CH3NH3; M=Sn, Pb; X=halide) have revolutionized the scenario of emerging photovoltaic technologies. Introduced in 2009 by Kojima et al., a rapid evolution very recently led to 15% efficient solar cells. CH3NH3PbI3 has so far dominated the field, while the similar CH3NH3SnI3 has not been explored for photovoltaic applications, despite the reduced band-gap. Replacement of Pb by the more environment-friendly Sn would facilitate the large uptake of perovskite-based photovoltaics. Despite the extremely fast progress, the materials electronic properties which are key to the photovoltaic performance are relatively little understood. Here we develop an effective GW method incorporating spin-orbit coupling which allows us to accurately model the electronic, optical and transport properties of CH3NH3SnI3 and CH3NH3PbI3, opening the way to new materials design. The different CH3NH3SnI3 and CH3NH3PbI3 properties are discussed in light of their exploitation for solar cells, and found to be entirely due to relativistic effects.

16 pages, 4 figures

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Cited by in corpus (84)

• Advanced capabilities for materials modelling with Quantum ESPRESSO
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• Lead Iodide Perovskite Light-Emitting Field-Effect Transistor
• Absolute energy level positions in tin and lead based halide perovskites
• Revealing the role of organic cations in hybrid halide perovskites CH3NH3PbI3
• Ferroelectric Materials for Solar Energy Conversion: Photoferroics Revisited
• The GW compendium: A practical guide to theoretical photoemission spectroscopy
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• Optical transitions in hybrid perovskite solar cells: Ellipsometry, density functional theory, and quantum efficiency analyses for CH3NH3PbI3
• Giant Rashba Splitting in CH3NH3PbBr3 Organic-Inorganic Perovskite
• Role of Polar Phonons in the Photo Excited State of Metal Halide Perovskites
• Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach
• The impact of the halide cage on the electronic properties of fully inorganic caesium lead halide perovskites
• Intrinsic Instability of the Hybrid Halide Perovskite Semiconductor CH3NH3PbI3
• Intrinsic femtosecond charge generation dynamics in a single crystal organometal halide perovskite
• Influence of halide composition on the structural, electronic, and optical properties of mixed CH${}_3$NH${}_3$Pb(I${}_{1-x}$Br${}_x$)${}_3$ perovskites calculated using the virtual crystal approximation method
• Unraveling the exciton binding energy and the dielectric constant in single crystal methylammonium lead tri-iodide perovskite
• Accurate and efficient band gap predictions of metal halide perovskites using the DFT-1/2 method: GW accuracy with DFT expense
• GW quasiparticle band gap of the hybrid organic-inorganic perovskite CH${}_3$NH${}_3$PbI${}_3$: Effect of spin-orbit interaction, semicore electrons, and self-consistency
• Gryffin: An algorithm for Bayesian optimization of categorical variables informed by expert knowledge
• Functionality-directed Screening of Pb-free Hybrid Organic-inorganic Perovskites with Desired Intrinsic Photovoltaic Functionalities
• Universal rules for visible-light absorption in hybrid perovskite materials
• Spin-split bands cause the indirect band gap of (CH${}_3$NH${}_3$)PbI${}_3$: Experimental evidence from circular photogalvanic effect
• Perspective: Theory and simulation of hybrid halide perovskites
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• First-principles study on the electronic and optical properties of inorganic perovskite Rb1-xCsxPbI3 for solar cell applications
• Carrier Lifetimes and Polaronic Mass Enhancement in the Hybrid Halide Perovskite CH${}_3$NH${}_3$PbI${}_3$ from Multiphonon Fröhlich Coupling
• Impact of non-parabolic electronic band structure on the optical and transport properties of photovoltaic materials
• On the role of the electron-phonon interaction in the temperature dependence of the gap of lead halide perovskites
• Light-Emitting Diodes based on Metal Halide Perovskite and Perovskite Related Nanocrystals
• Anharmonic stabilization and band gap renormalization in the perovskite CsSnI${}_3$
• Atomic structure of metal-halide perovskites from first principles: The chicken-and-egg paradox of the organic-inorganic interaction
• Materials Discovery of Stable and Nontoxic Halide Perovskite Materials for High-Efficiency Solar Cells
• Dynamic Symmetry Breaking and Spin Splitting in Metal Halide Perovskites
• Revealing the stability and efficiency enhancement in mixed halide perovskites MAPb(I${}_{1-x}$Cl${}_x$)${}_3$ with ab initio calculations
• Room temperature dynamic correlation between methylammonium molecules in lead-iodine based perovskites: An ab-initio molecular dynamics perspective
• Towards predictive band gaps for halide perovskites: Lessons from one-shot and eigenvalue self-consistent GW
• A New Perspective on the Role of A-site Cation in Perovskite Solar Cells
• Methylammonium fragmentation in amines as source of localized trap levels and the healing role of Cl in Hybrid Lead-Iodide Perovskites
• Converged GW quasiparticle energies for transition metal oxide perovskites
• Optical Properties of Organometallic Perovskite: An ab initio Study using Relativistic GW Correction and Bethe-Salpeter Equation
• Temperature-dependent optical spectra of single-crystal (CH${}_3$NH${}_3$)PbBr${}_3$ cleaved in ultrahigh vacuum
• Layered structures of organic/inorganic hybrid halide perovskites
• Tail state formation in solar cell materials: First principles analyses of zincblende, chalcopyrite, kesterite and hybrid perovskite crystals
• T-carbon: experiments, properties, derivatives and potential applications
• Non-hydrogenic excitons in perovskite CH${}_3$NH${}_3$PbI${}_3$
• Elucidating the role of Sn-substitution and Pb-$\square$ in regulating stability and carrier concentration in CH${}_3$NH${}_3$Pb${}_{1-X-Y}$Sn${}_X$${\square }_Y$I${}_3$
• First-Principles Studies of Second-Order Nonlinear Optical Properties of Organic-Inorganic Hybrid Halide Perovskites
• SIMPLE code: optical properties with optimal basis functions
• Aziridinium lead iodide: a stable, low bandgap hybrid halide perovskite for photovoltaics
• Circular Photogalvanic Effect in Organometal Halide Perovskite CH${}_3$NH${}_3$PbI${}_3$
• Relativistic correction scheme for core-level binding energies from $GW$
• Exciton-Dominated Core-Level Absorption Spectra of Hybrid Organic-Inorganic Lead Halide Perovskites
• Charge Transport in Hybrid Halide Perovskites
• Calculation of the biexciton shift in nanocrystals of inorganic perovskites
• Emergence of Rashba-/Dresselhaus Effects in Ruddlesden-Popper Halide Perovskites with Octahedral Rotations
• Capturing Excitonic Effects in Lead Iodide Perovskites from Many-Body Perturbation Theory
• Three-Dimensional to Layered Halide Perovskites: A Parameter-Free Hybrid Functional Method for Predicting Electronic Band Gaps
• Multi-scale model for disordered hybrid perovskites: the concept of organic cation pair modes
• Emergence of hidden phases of methylammonium lead-iodide (CH${}_3$NH${}_3$PbI${}_3$) upon compression
• Onsite and intersite electronic correlations in the Hubbard model for halide perovskites
• Breathing bands due to molecular order in CH3NH3PbI3
• Modeling the electronic structure of organic materials: A solid-state physicist's perspective
• One-photon absorption by inorganic perovskite nanocrystals: A theoretical study
• Chaos in two-dimensional Kepler problem with spin-orbit coupling
• Signatures of Mode-Resolved, Nonlocal Electron-Phonon Coupling in Two-Dimensional Spectroscopy
• Stress effects on vibrational spectra of a cubic hybrid perovskite: A probe of local strain
• Spin Coherence and Spin Relaxation in Hybrid Organic-Inorganic Lead and Mixed Lead-Tin Perovskites
• Photon echo polarimetry of excitons and biexcitons in a CH${}_3$NH${}_3$PbI${}_3$ perovskite single crystal
• Improving the Optical and Thermoelectric Properties of Cs2InAgCl6 with Substitutional Doping: A DFT Insight
• Rashba Spin-Orbit Coupling Enhanced Carrier Lifetime in Organometal Halide Perovskites
• Free-electron effects on optical absorption of hybrid perovskite CH${}_3$NH${}_3$PbI${}_3$ from first principles
• Electronic properties of Pb-I deficient lead halide perovskites
• Hexagonal MASnI${}_3$ exhibiting strong absorption of ultraviolet photons
• Determining Exciton Binding Energy and Reduced Effective Mass in Metal Tri-Halide Perovskites from Optical and Impedance Spectroscopy Measurements
• Domain boundaries in Luttinger-Tisza ordered dipole lattices
• Thermal effects on CH${}_3$NH${}_3$PbI${}_3$ perovskite from ab-initio molecular dynamics simulations
• First-principles calculation of bulk photovoltaic effect in CH${}_3$NH${}_3$PbI${}_3$ and CH${}_3$NH${}_3$PbI${}_{3-x}$Cl${}_x$
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• Theoretical investigation of the role of the organic cation in methylammonium lead iodide perovskite
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