Issue 31, 2020

Thermoelasticity in organic semiconductors determined with terahertz spectroscopy and quantum quasi-harmonic simulations

Abstract

The thermomechanical response of organic semiconducting solids is an essential aspect to consider in the design of materials for advanced applications, and in particular, flexible electronics. The non-covalent intermolecular forces that exist in organic solids not only result in a diverse set of mechanical properties, but also a critical dependence of those same properties on temperature. However, studying the thermoelastic response of solids is experimentally challenging, often requiring large single-crystals and sensitive experimental apparatus. An alternative contactless approach involves using low-frequency vibrational spectroscopy to characterize the underlying intermolecular forces, and then combining this information with solid-state density functional theory simulations to retrieve the mechanical response of materials. This methodology, which only requires poly-micro-crystalline sample (compared to large single-crystals), leverages recent advances in the quasi-harmonic approximation to predict the temperature evolution of crystalline structures, dynamics, and associated forces, and then utilizes this information to determine the elastic tensor as a function of temperature. Here, this methodology is illustrated for two prototypical organic semiconducting crystals, rubrene and BTBT, and suggests a new alternative means to characterizing the thermoelastic response of organic materials.

Graphical abstract: Thermoelasticity in organic semiconductors determined with terahertz spectroscopy and quantum quasi-harmonic simulations

Supplementary files

Article information

Article type
Paper
Submitted
02 abr 2020
Accepted
01 jul 2020
First published
10 jul 2020

J. Mater. Chem. C, 2020,8, 10917-10925

Thermoelasticity in organic semiconductors determined with terahertz spectroscopy and quantum quasi-harmonic simulations

P. A. Banks, J. Maul, M. T. Mancini, A. C. Whalley, A. Erba and M. T. Ruggiero, J. Mater. Chem. C, 2020, 8, 10917 DOI: 10.1039/D0TC01676D

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements