Aldo Di Carlo

Bio: Aldo Di Carlo is an academic researcher from University of Rome Tor Vergata. The author has contributed to research in topics: Perovskite (structure) & Materials science. The author has an hindex of 54, co-authored 398 publications receiving 12176 citations. Previous affiliations of Aldo Di Carlo include Instituto Politécnico Nacional & Sapienza University of Rome.

Consensus statement for stability assessment and reporting for perovskite photovoltaics based on ISOS procedures

Abstract: Improving the long-term stability of perovskite solar cells is critical to the deployment of this technology. Despite the great emphasis laid on stability-related investigations, publications lack consistency in experimental procedures and parameters reported. It is therefore challenging to reproduce and compare results and thereby develop a deep understanding of degradation mechanisms. Here, we report a consensus between researchers in the field on procedures for testing perovskite solar cell stability, which are based on the International Summit on Organic Photovoltaic Stability (ISOS) protocols. We propose additional procedures to account for properties specific to PSCs such as ion redistribution under electric fields, reversible degradation and to distinguish ambient-induced degradation from other stress factors. These protocols are not intended as a replacement of the existing qualification standards, but rather they aim to unify the stability assessment and to understand failure modes. Finally, we identify key procedural information which we suggest reporting in publications to improve reproducibility and enable large data set analysis. Reliability of stability data for perovskite solar cells is undermined by a lack of consistency in the test conditions and reporting. This Consensus Statement outlines practices for testing and reporting stability tailoring ISOS protocols for perovskite devices.

Flexible perovskite photovoltaic modules and cells rased on atomic layer deposited compact layers and UV-irradiated TiO2 scaffolds on plastic substrates

Abstract: Recently, research on hybrid organometal halide perovskites for photovoltaic applications has delivered impressive growth in power conversion effi ciencies (PCEs) with a current certifi ed record of 17.9% and growing. [ 1–6 ] Key advantages of perovskites devices, together with high PCEs, are represented by the ease of the solution processing steps and their low temperature (<140 °C). [ 7,8 ] These values enable the fabrication on plastic substrates, [ 9 ] compatible with a continuous roll-toroll manufacturing which can potentially contribute to dramatically lower the production costs of large area modules. [ 10 ] Moreover, fl exible devices can also be conformed to curved surfaces to enhance power conversion densities. [ 11,12 ]

Atomistic simulations of complex materials: ground-state and excited-state properties

Abstract: The present status of development of the density-functional-based tightbinding (DFTB) method is reviewed. As a two-centre approach to densityfunctional theory (DFT), it combines computational efficiency with reliability and transferability. Utilizing a minimal-basis representation of Kohn–Sham eigenstates and a superposition of optimized neutral-atom potentials and related charge densities for constructing the effective many-atom potential, all integrals are calculated within DFT. Self-consistency is included at the level of Mulliken charges rather than by self-consistently iterating electronic spin densities and effective potentials. Excited-state properties are accessible within the linear response approach to time-dependent (TD) DFT. The coupling of electronic and ionic degrees of freedom further allows us to follow the non-adiabatic structure evolution via coupled electron–ion molecular dynamics in energetic particle collisions and in the presence of ultrashort intense laser pulses. We either briefly outline or give references describing examples of applications to ground-state and excited-state properties. Addressing the scaling problems in size and time generally and for biomolecular systems in particular, we describe the implementation of the parallel ‘divide-and-conquer’ order-N method with DFTB and the coupling of the DFTB approach as a quantum method with molecular mechanics force fields.

Substrates for flexible electronics: A practical investigation on the electrical, film flexibility, optical, temperature, and solvent resistance properties

Abstract: Designing and developing flexible electronics requires a thorough investigation of the substrates available for the fabrication of devices. Here, we present a practical study on a variety of significant substrates: polyethylene terephthalate (PET), its heat-stabilized (HS) derivative, HS-PET, and polyethylene naphthalate (PEN) plastic insulating films; indium tin oxide (ITO)-coated ITO/PEN and ITO/PET transparent conducting films; rigid ITO/glass and FTO/glass substrates; stainless steel and titanium foils. We put the substrates through a range of tests these actually undergo during device fabrication to determine their optical, mechanical flexibility (under different types of tensile and compressive stress bending with and without a PEDOT:PSS conducting polymer layer), solvent resistance, stability to temperature treatment (conductivity and deformation), and to UV irradiation. We highlight issues and propose solutions to improve substrate response. The results and thresholds extracted reveal limitations and windows of opportunity useful for the designer of flexible optoelectronics in determining manufacturing processes and the final applications under everyday operation.

Effects of macroscopic polarization in III-V nitride multiple quantum wells

Abstract: Huge built-in electric fields have been predicted to exist in wurtzite III-V nitrides thin films and multilayers. Such fields originate from heterointerface discontinuities of the macroscopic bulk polarization of the nitrides. Here we discuss the background theory, the role of spontaneous polarization in this context, and the practical implications of built-in polarization fields in nitride nanostructures. To support our arguments, we present detailed self-consistent tight-binding simulations of typical nitride quantum well structures in which polarization effects are dominant.

I and i

Abstract: There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality. Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …

Fast parallel algorithms for short-range molecular dynamics

Abstract: Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Band parameters for III–V compound semiconductors and their alloys

Abstract: We present a comprehensive, up-to-date compilation of band parameters for the technologically important III–V zinc blende and wurtzite compound semiconductors: GaAs, GaSb, GaP, GaN, AlAs, AlSb, AlP, AlN, InAs, InSb, InP, and InN, along with their ternary and quaternary alloys. Based on a review of the existing literature, complete and consistent parameter sets are given for all materials. Emphasizing the quantities required for band structure calculations, we tabulate the direct and indirect energy gaps, spin-orbit, and crystal-field splittings, alloy bowing parameters, effective masses for electrons, heavy, light, and split-off holes, Luttinger parameters, interband momentum matrix elements, and deformation potentials, including temperature and alloy-composition dependences where available. Heterostructure band offsets are also given, on an absolute scale that allows any material to be aligned relative to any other.

Photonic crystals

Abstract: The term photonic crystals appears because of the analogy between electron waves in crystals and the light waves in artificial periodic dielectric structures. During the recent years the investigation of one-, two-and three-dimensional periodic structures has attracted a widespread attention of the world optics community because of great potentiality of such structures in advanced applied optical fields. The interest in periodic structures has been stimulated by the fast development of semiconductor technology that now allows the fabrication of artificial structures, whose period is comparable with the wavelength of light in the visible and infrared ranges.