Related papers: Modeling the electronic structure of organic mater…
Numerical aspects of large-scale electronic state calculation are explored on flexible organic device materials. Physical theory, numerical method and real application studies are discussed in the context of…
The dielectric response of materials underpins electronics and photonics. Established semiconductor materials have a narrow range of dielectric susceptibility, with low-frequency values on the order of 10. Strong and variable dielectric…
The structural control of silicon nanocrystals is an important technological problem. Typically a distribution of nanocrystal sizes and shapes emerges under the uncontrolled aggregation of smaller clusters. The aim of this computational…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
Correlated oxide heterostructures pose a challenging problem in condensed matter research due to their structural complexity interweaved with demanding electron states beyond the effective single-particle picture. By exploring the…
WO$_3$ is a binary 5d compound which has attracted remarkable attention due to the vast array of structural transitions that it undergoes in its bulk form. In the bulk, a wide range of electronic properties has been demonstrated, including…
It is known that the ground states of organic conductors have a diversity reflecting the spatial arrangement of the constituent molecules within the unit cell. A systematic theoretical search for the unifying view behind such possible…
In this article we briefly review the current state of the experimental research on spin polarized transport in organic semiconductors. These systems, which include small molecular weight compounds and polymers, are central in the rapidly…
Organic semiconductors are a promising class of materials for numerous electronic and optoelectronic applications, including solar cells. However, these materials tend to be extremely sensitive to the local environment and surrounding…
Understanding the physics of structurally and chemically complex transition-metal oxide and polyanionic materials such as those used for battery electrodes is challenging, even at the level of pristine compounds. Yet these materials are…
The vision of Organic Computing addresses challenges that arise in the design of future information systems that are comprised of numerous, heterogeneous, resource-constrained and error-prone components or devices. Here, the notion organic…
First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…
Modern bandgap engineered electronic devices are typically made of multi-semiconductor multi-layer heterostructures that pose a major challenge to silicon-era characterization methods. As a result, contemporary bandgap engineering relies…
Even though the term `organic electronics' evokes rather organic devices, a significant part of its scope deals with physical properties of `active elements' such as organic films and interfaces. Examination of the film growth and the…
Traditional solid-state physics has long correlated the optical properties of materials with their electronic structures. However, recent discoveries of intrinsic gapped metals have challenged this classical view. Gapped metals possess…
Organic mixed conductors (OMCs) represent a promising class of materials for applications in bioelectronics, physical computing, and thermoelectrics. Rather unparalleled, OMCs feature dynamics spanning multiple length and time scales,…
A relation derived from the Kubo formula shows that optical conductivity measurements below the gap frequency in doped semiconductors can be used to probe directly the time-dependent quantum dynamics of charge carriers. This allows to…
The complexity of condensed matter arises from emergent behaviors that cannot be understood by analyzing individual constituents in isolation. While traditional condensed-matter approaches-developed primarily for ideal crystalline…
The electronic structures of the ground state for several different superconducting materials, such as cuprates, conventional 3-dimensional superconductors, doped semiconductors and low-dimensional systems, are quite different and sometimes…
In the last decade, much theoretical research has focused on studying the strong coupling between organic molecules (or quantum emitters, in general) and light modes. The description and prediction of polaritonic phenomena emerging in this…