Exploration and development of molecule-based printed electronics materials: an integrated approach using experimental, computational, and data sciences.

The challenge in developing molecule-based electronic materials lies in the uncontrollable or unpredictable nature of their crystal structures, which are crucial for determining both electrical properties and thin-film formability. This review summarizes the findings of a research project focused on the systematic development of crystalline organic semiconductors (OSCs) and organic ferroelectrics by integrating experimental, computational, and data sciences. The key outcomes are as follows: 1) Data Science: We developed a method to identify promising materials from crystal structure databases, leading to the discovery of unique molecule-based ferroelectrics.

Statistical analysis of interatomic transfer integrals for exploring high-mobility organic semiconductors.

Charge transport in organic semiconductors occurs via overlapping molecular orbitals quantified by transfer integrals. However, no statistical study of transfer integrals for a wide variety of molecules has been reported. Here we present a statistical analysis of transfer integrals for more than 27,000 organic compounds in the Cambridge Structural Database.

Flip-flop dynamics in smectic liquid-crystal organic semiconductors revealed by molecular dynamics simulations.

Asymmetric liquid-crystal (LC) organic semiconductors, such as 2-decyl-7-(-tolyl)-[1]benzothieno[3,2-][1]benzothiophene (Tol-BTBT-C), exhibit high mobilities exceeding 10 cm V s. The LC phases play important roles in thermal stability and self-assembly ordering during film deposition and annealing. In this study, we show molecular dynamics simulations of Tol-BTBT-C and reveal a unique mechanism of the molecular flip-flop motion at the smectic E/smectic B phase transition.

Fully Atomistic Molecular Dynamics Simulation of a TIPS-Pentacene:Polystyrene Mixed Film Obtained via the Solution Process.

Organic thin-film transistors using small-molecule semiconductor materials such as 6,13-bis(triisopropylsilylethynyl)pentacene (TIPS-P) have been recently studied for the production of flexible and printed electronic devices. Blending a semiconductor with an insulating polymer, such as polystyrene, is known to improve the device performance; however, its molecular-level structure remains unknown. In this study, we performed molecular dynamics (MD) simulations on a mixed system of TIPS-P and atactic polystyrene (aPS) with fully atomistic models to understand the structure of the mixed thin film at the molecular level and the influence on the device properties.