[9p-S011-1~13] 21.1 Joint Session K "Wide bandgap oxide semiconductor materials and devices"

[9p-S011-2] Analysis of IGZO crystalline region stability by first principles calculation

〇Tomonori Nakayama¹, Masahiro Takahashi¹, Tomosato Kanagawa¹, Toshimitsu Obonai¹, Kenichi Okazaki¹, Shunpei Yamazaki¹ (1.SEL)

Keywords:oxide semiconductor, IGZO, ab initio calculation

In this study, we derived an IGZO model including a crystalline region from first principles calculations in the following manner, and analyzed its stability. As an initial structure, we arranged a crystalline region in the center and an amorphous region in the periphery. With this structure, we performed quantum molecular dynamics calculations while fixing the crystalline region, followed by optimization of the whole structure. The resulting IGZO model including the crystalline region had a lower energy than an amorphous IGZO model, indicating that the presence of the crystalline region contributes to stabilization.