Initial Growth Mechanism of Atomic Layer Deposited Hafnium Dioxide Using Cyclopentadienyl-Type Precursor: A Density Functional Theory Study

Abstract

The initial growth mechanisms of atomic layer deposition of Hafnium dioxide thin films using Cp2Hf (CH3)2 precursor have been investigated. The calculations show that CH4 elimination reaction is energetically more favorable than CpH elimination reaction. As a result, the two ―CH3 ligands of Cp2Hf (CH3)2 may be dissociated prior to the two ―Cp rings. According to the activation barrier analysis, one CpH elimination may occurs sequentially following the first CH4 elimination reaction. During the pulse of Cp2Hf (CH3)2 precursor, the byproduct CH4 and a small amount of CpH are released.