DFT STUDY OF ATOMIC LAYER ETCHING OF AMORPHOUS ZINC OXIDE USING ACETYLACETONE AND ITS FLUORINATED DERIVATIVES

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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 energetic parameters of adsorption and desorption were investigated, and the induced surface stress was quantitatively evaluated. It was 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 obtained results suggest that 1,1,1-trifluoroacetylacetone can be considered the most suitable precursor for controlled atomic layer etching of zinc oxide.

About the authors

U. M Damyrov

Dagestan State University; Institute of Geothermal and Renewable Energy Problems

Email: umahan.damurov@gmail.com
Branch of the Joint Institute for High Temperatures of the Russian Academy of Sciences Makhachkala, Russia

S. G Gadzhimuradov

Institute of Physics, Dagestan Federal Research Center of the Russian Academy of Sciences

Email: umahan.damurov@gmail.com
Makhachkala, Russia

S. I Suleymanov

Institute of Physics, Dagestan Federal Research Center of the Russian Academy of Sciences

Email: umahan.damurov@gmail.com
Makhachkala, Russia

I. M Abdulagatov

Dagestan State University

Email: umahan.damurov@gmail.com
Makhachkala, Russia

A. I Abdulagatov

Dagestan State University

Author for correspondence.
Email: umahan.damurov@gmail.com
Makhachkala, Russia

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