| 학회 | 한국화학공학회 |
| 학술대회 | 2021년 가을 (10/27 ~ 10/29, 광주 김대중컨벤션센터) |
| 권호 | 27권 2호, p.1903 |
| 발표분야 | 열역학 분자모사 |
| 제목 | Reaction mechanism of atomic layer deposition of zinc oxide and zinc sulfide using bifunctional organic reactants |
| 초록 | Atomic layer deposition (ALD) can grow thin films with atomic-level thickness control. Together with the diethylzinc (DEZ) precursor, often used reactants for ZnO ALD is H2O and O3, and that for ZnS ALD is H2S. However, H2O or O3 may damage subtle substrates; H2S is highly toxic. Recently, new ALD processes for ZnO and ZnS using 1,5-pentanediol (PD) and 1,5-pentaneditiol (PDT) were reported [1,2], so that the organic moieties of the reactants are removed during deposition. However, using 1,2-ethanediol (ED, ethyleneglycol) or 1,2-ethanedithiol (EDT), the organic moiety remained in the films [3,4]. In this study, the reactions for ZnO and ZnS ALD using PD, PDT, ED, and EDT are reported using density functional theory (DFT) simulations. The OH and SH active sites on surface can be generated by intramolecular beta-H transfer, removing the organic parts from the films; in contrary, such mechanism is unavailable for ED or EDT. Consequently, PD and PDT can be utilized as alternative reactant for ZnO and ZnS ALD. References [1] Chem. Mater. 2017, 29 (8), 3371. [2] Bull. Korean Chem. Soc. 2017, 38 (7), 696. [3] Chem. Mater. 2009, 21 (5), 820. [4] Nanoscale 2017, 9 (2), 538. |
| 저자 | 오홍준, 김미소, 송봉근 |
| 소속 | 홍익대 |
| 키워드 | 분자모델링 및 전산모사 |
| 원문파일 | 초록 보기 |
