Theory of Active-Sites in Organic Semiconductors


Transport properties and interactions with photon/phonon in organic semiconductors are investigated based on detailed theoretical analyses of crystal/thin-film structures in collaboration with experimental groups to provide theoretical design guideline for developing novel materials in control of 3D active-sites.

【TARGET1】Theory of Electronic/Atomic Structures and Active-Sites of Organic Semiconductor by First-Principles Calculations

Electronic states and atomic configurations are calculated by first-principles electronic state theory and are compared with the experimental data of 3D active-sites obtained by 3D atomic imaging techniques to elucidate active-site structures for organic semiconductors.

【TARGET2】Theory of Carrier Transport and Active-Sites of Organic Semiconductors

Carrier transport and scattering mechanisms in organic semiconductors are analyzed by quantum transport theory to provide theoretical guideline for controlling carrier transport in control of 3D active-sites.

【TARGET3】Theory of Interactions with Photon/Phonon Field and Active-Sites of Organic Semiconductors

Interactions with photon/phonon field in organic semiconductors are analyzed to elucidate mechanisms of light/thermal energy conversion. Theoretical guideline for developing novel materials in control of 3D active-sites will be provided.