[1P01-52] Poster Presentation

[1P26] Electronic structure calculation of organic molecular thin films in the adsorbed state

*Hikaru Shimokawa¹, Ryuji Sakanoue¹, Kaori Niki¹ (1. Graduate School of Science and Engineering, Chiba University)

In typical organic semiconductor materials, the highest occupied molecular orbital (HOMO) plays an essential role in improving charge mobility. However, previous studies have shown that in BTBT derivatives, it is necessary to consider the contribution of the second highest occupied molecular orbital (HOMO-1). In addition to the contribution of molecular orbitals, we also focused on the relationship between the substrate and adsorbed molecules. We adopted the DPh-BTBT/Ag adsorption structure and performed structural optimization and electronic state calculation. Through these analyses, we aim to elucidate charge transfer behavior and the formation process of molecular thin films.