Excited-State Calculations for Conjugated Systems
We investigate the excited-state properties of conjugated organic systems that are promising candidates for energy harvesting in solar cells and optoelectronic devices. Using a model Hamiltonian, we employ Density Matrix Renormalization Group (DMRG) and Exact Diagonalization techniques to accurately capture the correlation effects and excitation dynamics in these systems. Our approach enables detailed insight into their electronic structure and photoactive behavior, supporting the design of efficient organic materials for next-generation energy technologies.
Intra- and Intermolecular Singlet Fission
Singlet fission is a photophysical process where one singlet exciton splits into two triplet states, potentially doubling the number of excitons from a single photon. In intramolecular singlet fission, this process occurs within a single molecule that contains two covalently linked chromophores, enabling efficient energy conversion in a well-defined molecular framework. In contrast, intermolecular singlet fission happens between two separate chromophores through molecular packing and electronic coupling in the solid state or solution. Both mechanisms are of great interest for enhancing the efficiency of photovoltaic and optoelectronic devices.
TADF and Reverse Intersystem Crossing (RISC) in OLEDs
In our group, we investigate the thermally activated delayed fluorescence (TADF) process and its underlying mechanism through reverse intersystem crossing (RISC). These processes play a crucial role in harvesting triplet excitons and enhancing the efficiency of organic optoelectronic devices such as OLEDs. By combining computational modeling, excited-state analysis, and photophysical studies, we aim to design and understand molecular systems that exhibit efficient TADF behavior and accelerated RISC rates. Our research contributes to the development of next-generation organic emitters with improved light-emission efficiency and stability.
Band Gap, Charge Transport, and Spin-Dependent Properties
Our group also focuses on band gap and electronic structure calculations, spanning from individual molecules to extended materials. We explore charge transport and conductivity in single-molecule devices to gain insights into fundamental transport mechanisms. In addition, we study spin-dependent electronic properties that are essential for advancing the field of molecular spintronics. A significant part of our work is dedicated to investigating the thermoelectric properties of organic molecular devices, aiming to design systems that can efficiently convert thermal energy into electrical power. These studies help bridge the gap between fundamental molecular properties and their applications in next-generation nanoelectronic and energy-harvesting devices.