| 학회 |
한국화학공학회 |
| 학술대회 |
2019년 봄 (04/24 ~ 04/26, 제주국제컨벤션센터) |
| 권호 |
25권 1호, p.813 |
| 발표분야 |
재료(Materials) |
| 제목 |
Sequential removal of ligands from TiCl4 on SiO2 surface during atomic layer deposition: a DFT study |
| 초록 |
Atomic layer deposition (ALD) is a thin film deposition technique that can produce uniform and conformal thin films with atomic thickness control on nanostructured substrate. It is known that the adsorption chemistry of the metal precursors on the substrate surface can be a crucial factor for uniformity of the deposited materials. Here, we present a periodic dispersion-corrected density functional theory (DFT) study of sequential dissociation reactions of the Cl ligands from the titanium tetrachloride (TiCl4) precursor on SiO2 surface. As a model substrate, a fully hydroxylated α-quartz (001) surface was considered. It is shown that removal of first three Cl ligands are feasible with small thermal activation, leading to adsorbed *Ti-Cl and generating gaseous HCl byproducts. However, removal of the fourth Cl ligand involve large activation barrier over 10 eV and endothermicity of ca. 5 eV, suggesting removal of Cl ligands during adsorption of TiCl4 will be incomplete. Our study suggest that the chemical aspects of the ALD process can be analyzed utilizing quantum mechanical simulations. |
| 저자 |
박정우1, 문지원2, 진유성2, 박형순2, 정성웅2, 송봉근1
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| 소속 |
1홍익대, 2SK hynix |
| 키워드 |
재료 |
| E-Mail |
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| 원문파일 |
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