Theoretical study on the carrier transport properties of organic crystals based on the precise determination of the crystal geometry and the band structure

2016 Fiscal Year Final Research Report

• Project/Area Number: 26810009
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: University of the Ryukyus
• Principal Investigator: YANAGISAWA Susumu 琉球大学, 理学部, 准教授 (10403007)
• Research Collaborator: HAMADA Ikutaro 物質・材料研究機構, エネルギー・環境材料研究拠点, 主任研究員 (80419465) ; MORIKAWA Yoshitada 大阪大学, 大学院工学研究科, 教授 (80358184)
• Project Period (FY): 2014-04-01 – 2017-03-31
• Keywords: 有機半導体結晶 / 分子間力 / 飛び移り積分 / キャリア輸送 / 結晶構造 / バンド構造 / ファン・デル・ワールス力 / GW近似

Outline of Final Research Achievements

To obtain the insights on the physical or chemical origins dominating the carrier transport properties in organic semiconductors, first-principles electronic structure calculations of organic molecular crystals were performed. With the recently proposed theoretical method accurately determining the intermolecular forces in molecular solids, we accurately predicted the lattice constants and the molecular configuration of the typical organic solids. We indicated the structural parameters dominating the carrier transport, through the examination of the impact of the geometrical parameters upon the electronic structure. We applied the accurate theoretical method for determination of the quasiparticle energies of the injected hole or electron, and clarified the geometrical factors dominating the energy levels of the injected charge.

Free Research Field

物理化学、物性物理、量子化学