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Density functional theory is employed to investigate atomic layer deposition mechanism of HfO2, on Ge(I 0 0)-2 x I surface. Both the HfCl4 and H2O half-reactions proceed through an analogous trapping-mediated mechanism. The neighboring hydroxyl in the reac ...
We have investigated adsorption and dissociation of water and HfCl4 on Ge/Si(100)-(2x1) surface with density functional theory. The Si-Ge heterodimer and Ge-Ge homodimer are employed to represent the Si1-xGex surface. The activation energy for adsorption o ...
The reaction mechanisms of ZrCl4 adsorption and dissociation on Ge/Si(100)-(2 x 1) surface as the initial stage of ZrO2 atomic layer deposition process are investigated with density functional theory (DFT). The Si-Si, Si-Ge and Ge-Ge one-dimer cluster mode ...