Understanding the role of carboxylic acid surfactants in the growth inhibition effect during area-selective atomic layer deposition: the case of ZnO growth on Cu and Cu 2 O.

Herein, we report a detailed adsorption process of acetic acid (AA) as a model for the head group of carboxylic acid self-assembled monolayers on Cu and Cu 2 O (111) surfaces and the effect of diethyl zinc (DEZ) on its adsorption geometry on Cu 2 O (111) using quantum chemical calculations. The most stable adsorption configurations were obtained considering electrostatic potential compatibility from the molecule and surface. Overall, the adsorption behavior revealed bidentate binding as the most stable configuration. Weak van der Waals interactions are key in AA adsorption on Cu (111), while in Cu 2 O (111), coordination and hydrogen bonds dominated the interaction. AA adsorption geometry on Cu 2 O revealed that DEZ has no significative impact on the carbonyl-chemisorbed AA and bidentate adsorption modes. These results highlight the significance of the different adsorption modes for achieving area-selective deposition using atomic layer deposition and soft removal SAM molecules.