[16a-P5-1~32] 15.4 III-V-group nitride crystals

[16a-P5-31] First-Principles Calculations of Band Gap and Band Off-Set of Sc_xAl_1-xN and Y_xAl_1-xN

〇Kazuhiro Shimada¹, Takuya Ichikawa¹, Hiroki Sakamaki¹, Kensuke Chika¹, Masato Doujou¹, Shigefusa Chichibu² (1.Kanto Gakuin Univ., 2.IMRAM-Tohoku Univ.)

Keywords:nitride alloy, band gap, first-principles

We performed first-principles calculation based on density functional theory to estimate the band gap and band off-set of wurtzute (wz) and also rock-salt (rs) YAlN and ScAlN alloys necessary in designing a semiconductor hetero-junction. It is found that the resulting band gap bowing paremeter of rs-YAlN and ScAlN alloys can be described by a fractional function. Those of wz-YAlN and ScAlN alloys were found to be difficult to be described by a single function, because the crystals change the symmety from P63mc to P63/mmc as the YN and ScN compositions increase.