Circular Dichroism Simulation of Chiral Photovoltaic Materials
Title: Circular Dichroism Simulation of Chiral Photovoltaic Materials
DNr: LiU-compute-2021-11
Project Type: LiU Compute
Principal Investigator: Li Wan <>
Affiliation: Linköpings universitet
Duration: 2021-04-06 – 2023-05-01
Classification: 10304


Organic and hybridized semiconductors have transformed the modern-day electronics, offering low-cost and excellent processability to the display, photovoltaics and sensing technologies. Owing to asymmetrical molecular structures, chiral materials exhibit circular dichroism, circularly polarized luminance, second-harmonic generation, ferroelectricity and topological quantum properties. Thus, semiconductor devices using chiral materials would have a wide range of potential applications in chiroptoelectronics, including circularly polarized light photodetectors, circularly polarized LEDs, biosensing and imaging, quantum computing, and spintronics etc. Given the emerging interest in chiral materials for electronic devices, exploring extensive range of semiconductor materials and understanding the mechanism of chiral induction and amplification are particularly important. Chiral semiconductor material has been extensively explored due to its extraordinarily high induced optical activity. This project aims to develop and mechanistically understand the chiroptical activity of the chiral photovoltaic materials with strong chiroptical effect. We aim to use Gaussian to simulate the relaxed structure and circular dichroism and the packed structure of these materials.