Welcome to Nanoscope!

Welcome to Nanoscope, the all-in-one simulation tool to characterize organic electronic materials in the condensed phase.

Introduction

A major challenge of the R&D of organic electronic (OE) materials for e.g., OLED or OPV applications is that the properties of materials only manifest themselves in the condensed phase, i.e. when molecules are embedded in thin films. Essential properties of OE materials are therefore hard to access experimentally. To support experimental R&D of OE materials and devices, we developed Nanoscope, an all-in-one simulation tool to characterize organic electronic materials in the condensed phase.

Features

Nanoscope offers a variety of outputs that enable the characterization of materials and material combinations, facilitate the understanding of dependencies between structure, properties, and function, and provide insights for improving OE materials and devices. These outputs include:

  • Atomistic morphologies of pristine layers, mixed films or interfaces, to analyze e. g. orientation of molecules in the thin film phase, relative arrangement of molecules, etc.

  • Density of states (HOMO/LUMO distributions) of molecules in the condensed phase

  • Ionization potential and electron affinity of molecules in the condensed phase

  • Dielectric permittivity

  • Estimator for charge carrier mobility

The full list of outputs is provided in the User Guide sections Computed Properties and Examples

The Nanoscope Workflow

Nanoscope is based on a multiscale simulation approach and the characterization of OE materials with Nanoscope typically comprises three main steps:

  1. MolPrep: Computation of optimized 3D single molecule structures and customized forcefields.

  2. Deposit: Generation of 3D thin film models with atomistic resolution using a PVD simulation protocol.

  3. ES Analysis: Analysis of the electronic structure of molecules in the condensed phase, based on morphologies from Deposit.

Multiscale Workflow

Characterization of OE materials using the Nanoscope multiscale simulation workflow

About Nanomatch

Nanoscope is a software provided by Nanomatch GmbH and contains scientific simulation methods developed in close collaboration with Prof. Wolfgang Wenzel at the Karlsruhe Institute of Technology (KIT).