[9a-PA2-1~9] 13.1 Fundamental properties, surface and interface, and simulations of Si related materials

[9a-PA2-1] Analysis of the electronic structure of sheet-like Si nanomaterials using first-principles calculations

〇(M1)Shintaro Kando¹, Kenta Arima¹, Kouji Inagaki¹ (1.Osaka Univ.)

Keywords:

Si nanosheet,Direct transition,DFT

Sheet-like Si nanomaterials are attracting attention as materials for next-generation electronic and optical devices due to their high electron mobility and tunable bandgap. In this study, we used DFT calculations to evaluate changes in the bandgap as a function of the width and thickness of Si atomic-layer ribbons. Furthermore, focusing on the influence of surface states, we analyzed the band structure of one-sided OH-terminated Si nanosheets. As a result, we elucidated the mechanism by which the bandgap transitions from an indirect to a direct type and demonstrated the potential for improving the optical properties of Si through surface control.