SCIENTIFIC HIGHLIGHTS

Predicting the photocurrent–composition dependence in organic solar cells
02 March 2021

The continuous development of improved non-fullerene acceptors and deeper knowledge of the fundamental mechanisms governing performance underpin the vertiginous increase in efficiency witnessed by organic photovoltaics. While the influence of parameters like film thickness and morphology are generally understood, what determines the strong dependence of the photocurrent on the donor and acceptor fractions remains elusive.

Here we approach this problem by training artificial intelligence algorithms with self-consistent datasets consisting of thousands of data points obtained by high-throughput evaluation methods. Two ensemble learning methods are implemented, namely a Bayesian machine scientist and a random decision forest. While the former demonstrates large descriptive power to complement the experimental high-throughput screening, the latter is found to predict with excellent accuracy the photocurrent–composition phase space for material systems outside the training set. Interestingly, we identify highly predictive models that only employ the materials band gaps, thus largely simplifying the rationale of the photocurrent–composition space.

Hits: 342
Sustainable energy conversion & storage systems

Predicting the photocurrent–composition dependence in organic solar cells


Xabier Rodríguez-Martínez, Enrique Pascual-San-José, Zhuping Fei, Martin Heeney, Roger Guimerà and  Mariano Campoy-Quiles

Energy Environ. Sci., 2021, Advance Article
https://doi.org/10.1039/D0EE02958K

Also at ICMAB

  • Study of nanostructured ultra-refractory Tantalum-Hafnium-Carbide electrodes with wide electrochemical stability window

    Information
    04 May 2021 129 hit(s) Energy
    Transition metal carbides have gathered increasing attention in energy and electrochemistry applications, mainly due to their high structural and physicochemical properties. Their high refractory properties have made them an ideal candidate coating technology and more recently their electronic similarity to the platinum group has expanded their use to energy and catalysis. Here, we demonstrate that the nanostructuring and stoichiometry control of the highest melting point material to this date (Ta-Hf-C) results in outstanding electrochemical stability.
  • pH-Responsive Self-Assembly of Amyloid Fibrils for Dual Hydrolase-Oxidase Reactions

    Information
    30 April 2021 162 hit(s) Energy
    There is an increasing interest in synthetic systems that can execute bioinspired chemical reactions without requiring the complex structures that characterize enzymes in their components. The hierarchical self-assembly of peptides provides a means to create catalytic microenvironments. Ideally, as it occurs in enzymes, the catalytic activity of peptide nanostructures should be reversibly regulated. In a typical enzyme mimetic design, the peptide’s self-assembling and catalytic activities are segregated into different regions of the sequence.
  • Noncovalently Linked Metallacarboranes on Functionalized Magnetic Nanoparticles as Highly Efficient, Robust, and Reusable Photocatalysts in Aqueous Medium

    Information
    20 April 2021 213 hit(s) Energy
    A successful homogeneous photoredox catalyst has been fruitfully heterogenized on magnetic nanoparticles (MNPs) coated with a silica layer, keeping intact its homogeneous catalytic properties but gaining others due to the easy magnetic separation and recyclability. The amine-terminated magnetic silica nanoparticles linked noncovalently to H[3,3′-Co(1,2-C2B9H11)2]− (H[1]), termed MSNPs-NH2@H[1], are highly stable and do not produce any leakage of the photoredox catalyst H[1] in water. The magnetite MNPs were coated with SiO2 to provide colloidal stability and silanol groups to be tethered to amine-containing units.
  • Large-Scale Soft-Lithographic Patterning of Plasmonic Nanoparticles

    Information
    16 April 2021 285 hit(s) Energy
    Micro- and nanoscale patterned monolayers of plasmonic nanoparticles were fabricated by combining concepts from colloidal chemistry, self-assembly, and subtractive soft lithography. Leveraging chemical interactions between the capping ligands of pre-synthesized gold colloids and a polydimethylsiloxane stamp, we demonstrated patterning gold nanoparticles over centimeter-scale areas with a variety of micro- and nanoscale geometries, including islands, lines, and chiral structures (e.g., square spirals).
  • Disentangling Electron–Phonon Coupling and Thermal Expansion Effects in the Band Gap Renormalization of Perovskite Nanocrystals

    Information
    11 March 2021 302 hit(s) Energy
    The complex electron–phonon interaction occurring in bulk lead halide perovskites gives rise to anomalous temperature dependences, like the widening of the electronic band gap as temperature increases. However, possible confinement effects on the electron–phonon coupling in the nanocrystalline version of these materials remain unexplored. Herein, we study the temperature (ranging from 80 K to ambient) and hydrostatic pressure (from atmospheric to 0.6 GPa) dependence of the photoluminescence of ligand-free methylammonium lead triiodide nanocrystals with controlled sizes embedded in a porous silica matrix.

INSTITUT DE CIÈNCIA DE MATERIALS DE BARCELONA, Copyright © 2020 ICMAB-CSIC | Privacy Policy | This email address is being protected from spambots. You need JavaScript enabled to view it.