Mechanoluminescence (ML) is a type of luminescence that results when light is emitted from a crystalline substance due to mechanical stress or deformation. This effect can be caused by rubbing, shaking, scratching, compressing, and even thermal shock from drastic cooling and heating. The phenomenon has received renewed interest in recent years due to its potential to produce a new generation of devices and sensors that can be directly embedded into a material. For any ML material to be useful for practical applications, however, its ML would need to be easily renewable, an uncommon trait for ML emission. N-alkyl carbazoles have been shown to have solar-renewable ML because of their low melting points and high proclivity for self-assembly. If their emission can be properly tuned to provide a wide range of wavelengths, this could make them invaluable for device applications in bioimaging, visual displays, and stress sensing. This could potentially be accomplished by the addition of molecular substituents to the carbazole moiety. In this study, we computationally examined a series of 7-alkyl carbazole derivatives to evaluate the effectiveness of using molecular substituents to tune emission wavelength and to demonstrate that the expected ML emission for these materials can be reasonably estimated by electronic structure calculations of molecular clusters.

Developing novel mechanoluminescent N-alkyl carbazoles

ACS Spring Meeting 2021

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