Computational Modelling of Organic Semiconductors

Welcome to the Homepage of the Computational Modelling of Organic Semiconductors research group at the Department of Chemistry, Birla Institute of Technology and Science, Pilani, Hyderabad Campus (BITSH), India.

Organic semiconducting materials have emerged as promising alternatives to conventional silicon-based technology; however, these low-band-gap, semi-crystalline materials are unique from their inorganic counterparts due to structural and energetic disorders, along with strong electronic correlations. The lack of long-range structural order in these materials presents substantial challenges to computational modelling using conventional approaches, while the vast chemical space of organic materials complicates the identification of optimal candidates for various technological applications. 

Our group develops effective theoretical models and employs high-level computational methods to elucidate charge and energy transport in disordered organic semiconductors. By leveraging these insights, we perform in silico design and screening of high-performance organic semiconducting materials tailored for targeted technological applications.