[11a-E301-1~11] 21.1 Joint Session K "Wide bandgap oxide semiconductor materials and devices"

10:45 AM - 11:00 AM JST(1:45 AM - 2:00 AM UTC)

[11a-E301-7] Exploration of Wide-Gap Semiconductor and Dielectric Materials in Ilmenite-Type Structures and Study of Their Controlling Features

〇Jimbee Tanaka¹, Keisuke Ide¹, Takayoshi Katase^1,2, Hideo Hosono¹, Toshio Kamiya¹ (1.MDXES, Science Tokyo, 2.MSL, Science Tokyo)

Keywords:

semiconductor,wide-gap,first-principles calculations

We conducted a high-throughput exploration of semiconductor and dielectric materials in ilmenite-type structures using first-principles calculations and machine learning. We discovered novel wide-gap semiconductor candidates containing Y and Hf, as well as nitride candidates exhibiting potential ferroelectricity. Furthermore, ML analysis identified the principal controlling factors as the ionic charge product and the bond-length distortion, enabling the successful visualization of high-dielectric compositions in the feature space.