Electronic structure articles within Nature Materials

Featured

  • Research Briefing |

    The discovery of passivating agents for perovskite photovoltaics can be an arduous and time-consuming process. Now, a machine-learning model is reported that accelerates the selection of bifunctional pseudo-halide passivators. The identified pseudo-halide passivators were experimentally shown to enhance the performance of perovskite solar cells.

  • Article |

    Pseudo-halide anion engineering is an effective surface passivation strategy for perovskite-based optoelectronics but the large chemical space of molecules limits its potential. Here, the authors create a machine learning workflow to find optimized pseudo-halide anions, which are verified in devices with improved performances.

    • Jian Xu
    • , Hao Chen
    •  & Edward H. Sargent

  • Article
    | Open Access

    Distinct electronic and optical properties emerge from quantum confinement in low-dimensional materials. Here, combining optical characterization and ab initio calculations, the authors report an unconventional excitonic state and bound phonon sideband in layered silicon diphosphide.

    • Ling Zhou
    • , Junwei Huang
    •  & Hongtao Yuan

  • Review Article |

    Simulations can be used to accelerate the characterization and discovery of materials. Here we Review how electronic-structure methods such as density functional theory work, what properties they can be used to predict and how they can be used to design materials.

    • Nicola Marzari
    • , Andrea Ferretti
    •  & Chris Wolverton

  • Article |

    First-principles calculations reveal that hydrogen vacancies induce non-radiative losses in methylammonium lead iodide perovskites synthesized under iodine-poor conditions, whereas they are less detrimental in formamidinium-based hybrid perovskites.

    • Xie Zhang
    • , Jimmy-Xuan Shen
    •  & Chris G. Van de Walle

  • Article |

    Although anionic redox in Li- and Na-rich transition metal oxides can enhance energy density of rechargeable batteries, anionic capacity is partly irreversible in discharge. A unified picture to clarify this irreversibility and to improve cycling performance is proposed.

    • Mouna Ben Yahia
    • , Jean Vergnet
    •  & Marie-Liesse Doublet

  • News & Views |

    By considering the topology of chiral crystals, a new type of massless fermion, connected with giant arc-like surface states, are predicted. Such Kramers–Weyl fermions should manifest themselves in a wide variety of chiral materials.

    • Chandra Shekhar

  • Letter |

    A thorough analysis of the optical and transport properties of several two-dimensional organic conductors and insulators with varying on-site correlation strengths and bandwidths led to a quantitative phase diagram for pristine Mott insulators.

    • A. Pustogow
    • , M. Bories
    •  & M. Dressel

  • Article |

    Electronic many-body effects are used to control the electron effective mass, and thus the plasma energy and electrical conductivity, of thin films of the correlated metals SrVO3 and CaVO3, making them good candidates as transparent conductors.

    • Lei Zhang
    • , Yuanjun Zhou
    •  & Roman Engel-Herbert

  • Letter |

    A new orthorhombic allotrope of silicon, Si24, is demonstrated using a two-step synthesis. Its structure contains open channels and it possesses a quasidirect bandgap near 1.3 eV.

    • Duck Young Kim
    • , Stevce Stefanoski
    •  & Timothy A. Strobel

  • News & Views |

    The search for materials with colossal permittivity for use in capacitors has been met with limited success. A newly discovered co-doped titanium oxide material has an extremely high permittivity and negligible dielectric losses, and is likely to enable further scaling in electronic and energy-storage devices.

    • Christopher C. Homes
    •  & Thomas Vogt

  • Article |

    The recent demonstration that highly disordered polymer films can transport charges as effectively as polycrystalline semiconductors has called into question the relationship between structural order and mobility in organic materials. It is now shown that, in high-molecular-weight polymers, efficient charge transport is allowed due to a network of interconnected aggregates that are characterized by short-range order.

    • Rodrigo Noriega
    • , Jonathan Rivnay
    •  & Alberto Salleo

  • Letter |

    Iridate materials are at present the focus of interest because the combination of strong spin–orbit effects and many-body electronic correlations makes their physics non-trivial. Now, the density of states of Sr3Ir2O7 is mapped out spatially using scanning tunnelling microscopy and spectroscopy, yielding insights into the influence of nanoscale heterogeneities on the electronic structure.

    • Yoshinori Okada
    • , Daniel Walkup
    •  & Vidya Madhavan

  • Article |

    Angle-resolved photoemission spectroscopy is possibly the most widely used technique to probe the electronic structure of crystals. Unfortunately the technique is usually too sensitive to surface properties. It is now demonstrated that by using hard X-rays as the incident radiation it is possible to probe the electronic structure in the bulk.

    • A. X. Gray
    • , C. Papp
    •  & C. S. Fadley

  • Letter |

    Because nanotubes are generally prepared from their constituent elements at high temperatures, it is difficult to control their size, shape and electronic states. A bottom-up approach for the room-temperature fabrication of an assembly of infinite square-prism-shaped nanotubes with high tunability, using metal ions and organic molecules as building blocks, is now reported.

    • Kazuya Otsubo
    • , Yusuke Wakabayashi
    •  & Hiroshi Kitagawa

  • Letter |

    The occupation of electronic orbitals on the surface and interface of oxide thin films and heterostructures is a key influence over their properties, including magnetism and superconductivity. A new spectroscopy technique now provides the first quantitative, spatially resolved data of orbital occupation in oxide structures.

    • Eva Benckiser
    • , Maurits W. Haverkort
    •  & Bernhard Keimer

  • Editorial |

    The work by Roberto Car and Michele Parrinello on ab initio molecular dynamics published 25 years ago has had a huge impact on fundamental science and applications in a wide range of fields.

  • Commentary |

    The ramifications of the Car–Parrinello method, a 25-year-old unified approach to computing properties of materials from first principles, have reached out well-beyond materials science.

    • Jürgen Hafner

  • Letter |

    Topological insulators have been predicted and recently demonstrated experimentally in a series of binary alloys. It is now show theoretically that about 50 Heusler compounds show features similar to those of the confirmed topological insulator HgTe, which considerably expands the possibility of realizing quantum topological phenomena.

    • Stanislav Chadov
    • , Xiaoliang Qi
    •  & Shou Cheng Zhang

Browse broader subjects

Browse Electronic structure across other nature.com journals