Scholarlink

Abstract— <p>A combined quantum-chemical and molecular dynamics study of atomic layer etching of amorphous zinc oxide by β-diketones—acetylacetone, 1,1,1-trifluoroacetylacetone, and 1,1,1,5,5,5-hexafluoroacetylacetone—was carried out using the ORCA 6.0.1 and LAMMPS software packages. Within the framework of density functional theory at the PBE-D3BJ/def2-SVP level, the energy parameters of adsorption and desorption were investigated, and the induced surface stress was quantitatively evaluated. It has been found that acetylacetone induces the highest surface stress (1.62 eV) and enables spontaneous etching due to its low desorption energy (2.10 eV). The fluorinated derivatives exhibit a self-limiting interaction behavior: 1,1,1-trifluoroacetylacetone, with a desorption energy of 3.27 eV, induces a surface stress of 1.05 eV, while 1,1,1,5,5,5-hexafluoroacetylacetone causes the weakest effect on the surface structure (1.01 eV) with a desorption energy of 2.53 eV. The results suggest that 1,1,1-trifluoroacetylacetone can be considered the most suitable precursor for controlled atomic layer etching of zinc oxide.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

A DFT Study of Atomic Layer Etching of Amorphous Zinc Oxide with Acetylacetone and Its Fluorinated Derivatives

  • 期刊论文

  • 发表日期：

    2025年10月1日

查看全文
  • U. M. Damyrov,
  • S. G. Gadzhimuradov,
  • S. I. Suleymanov,
  • I. M. Abdulagatov,
  • A. I. Abdulagatov

摘要

Abstract—

A combined quantum-chemical and molecular dynamics study of atomic layer etching of amorphous zinc oxide by β-diketones—acetylacetone, 1,1,1-trifluoroacetylacetone, and 1,1,1,5,5,5-hexafluoroacetylacetone—was carried out using the ORCA 6.0.1 and LAMMPS software packages. Within the framework of density functional theory at the PBE-D3BJ/def2-SVP level, the energy parameters of adsorption and desorption were investigated, and the induced surface stress was quantitatively evaluated. It has been found that acetylacetone induces the highest surface stress (1.62 eV) and enables spontaneous etching due to its low desorption energy (2.10 eV). The fluorinated derivatives exhibit a self-limiting interaction behavior: 1,1,1-trifluoroacetylacetone, with a desorption energy of 3.27 eV, induces a surface stress of 1.05 eV, while 1,1,1,5,5,5-hexafluoroacetylacetone causes the weakest effect on the surface structure (1.01 eV) with a desorption energy of 2.53 eV. The results suggest that 1,1,1-trifluoroacetylacetone can be considered the most suitable precursor for controlled atomic layer etching of zinc oxide.