[20a-P4-1~71] 17 Nanocarbon Technology（Poster）

[20a-P4-62] Theoretical Study of MoS₂ Crystal Growth by First Principles Calculation

〇katsuya okada¹, hiroyuki kageshima¹ (1.Shimane Univ.)

Keywords:first principle calculation,transition metal dichalcogenide

We study crystal growth process of monolayer transition metal dichalcogenide of molybdenum disulfide (MoS₂) by the first-principle calculations. The stable structures during the growth are determined by comparison of the total energies of MoS₂ triangular clusters with Mo or S vacancies. As a result, we have revealed a part of the crystal growth process mechanism of MoS₂.