Identifying promising candidate substances! Useful for selecting compounds that meet the conditions for device optimization.
This document introduces the applications of Schrodinger's 'Materials Science Suite' in organic electronics and organic EL. Through insights gained from computational results and theoretical interpretations, it is possible to identify promising candidate materials, enabling efficient development of organic light-emitting diodes (OLEDs) and organic semiconductors. Additionally, it is useful for selecting compounds that meet the conditions for device optimization. Specifically, using density functional theory (DFT), it is possible to calculate molecular properties related to organic EL material development, such as: - Oxidation potential - Reduction potential - Hole reorganization (rearrangement, reconfiguration) energy - Electron reorganization energy - Triplet energy - Triplet reorganization energy - Absorption spectrum - TADF S1-Tx gap - Fluorescence The structure of thin films can be predicted by simulating the actual deposition onto a substrate using molecular dynamics (MD). Basic information continues below.
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Regarding the hole mobility and charge mobility in amorphous and crystalline structures, calculations can be performed using two different methods based on Marcus theory: kinetic Monte Carlo method and a method based on electronic coupling. Additionally, TDDFT calculations that take spin-orbit coupling into account can be used to predict the light absorption and emission of molecules. *For more details, please refer to the PDF materials or feel free to contact us. [Contents of the materials] Calculations of properties related to organic electronics (HOMO, LUMO energy levels, electron and hole reorganization energy, triplet excited state energy) for NPB, mCP, Ir(ppy)3, and AlQ3 using the Jaguar program. Glass transition temperature (Tg) and coefficient of thermal expansion (CTE) of the organic hole transport material TPD through NPT molecular dynamics calculations using the Desmond program. Predictions of charge mobility for hole transport materials NPB, CzC, 2TnATA, TCTA, TPD, spiro-TPD, o-BPD, m-BPD, and p-BPD.
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Schrödinger Co., Ltd. is the Japanese subsidiary of Schrödinger Inc., headquartered in New York, USA. Schrödinger has a history of about 30 years in developing software that integrates advanced technologies in chemistry and computer science, primarily in the fields of materials science and life sciences, providing advanced solutions for drug discovery, biologics, and materials research and development.