<i>In silico</i> design of a thermal atomic layer etch process of cobalt

Thermal atomic layer etch (ALE), facilitating the removal of up to one monolayer material per cycle, is growing in importance for thin-film processing. The number available ALE processes much smaller than deposition, its complementary growth process. Quantum chemical simulations are a key approach development new thermal processes, however, methodologies and workflows need be developed. In this regard, present paper reports simulation-based toward using metallic cobalt as test case. We demonstrate predictive process discovery which target volatile products corresponding gas phase reactants chosen from literature, an overall cycle each combination reactant investigated thermochemical favorability, detailed mechanisms individual reaction steps proposed studied density functional theory. From these results, we derive temperature-pressure window at typical product pressures allowing selection window. For Co ALE, propene, butyne, silane, trimethyl silane first pulse CO second reactant. propose propene best ALE. Propene adsorbs with sufficient strength atom temperatures below decomposition temperature 440 K, results lowest energy species. This equally relevant design elemental, binary, ternary materials.