[11a-C309-1~14] 15.5 Group IV crystals and alloys

11:45 AM - 12:00 PM JST(2:45 AM - 3:00 AM UTC)

[11a-C309-11] Theoretical study of dependence of bandgaps of SiSn, GeSn, and SiGe on atomic configurations

〇Kouji Sueoka¹, Hibiki Bekku², Yuji Hamamoto¹, Yusuke Noda^3,4 (1.Department of Communication Engineering, Okayama Prefectural University, 2.Graduate School of Computer Science and Systems Engineering, Okayama Prefectural University, 3.Department of Electronics and Information Communications, Kyushu Institute of Technology, 4.Data Science and AI Research Center, Kyushu Institute of Technology)

Keywords:

group IV binary semiconductor,band gap,first principles calculation

Our group is searching for stable atomic arrangements in SiSn, GeSn, and SiGe mixed crystal semiconductors through theoretical calculations. When n (= 1, 2, 3, 4) Sn or Ge atoms are introduced into the substitution positions of a 64-atom model of Si (Ge), which is 2 × 2 × 2 times the conventional unit cell, the composition becomes 1.56% (n = 1), 3.12% (n = 2), 4.68% (n = 3), and 6.24% (n = 4), and the number of independent arrangements is 1 (n = 1), 9 (n = 2), 49 (n = 3), and 566 (n = 4). For these compositions, we performed theoretical calculations on the dependence of band gap on atomic arrangement, and report the results.