Electronegativity as a selectivity descriptor for the adsorption of small molecule inhibitors during area-selective deposition

Area-selective atomic layer deposition (AS-ALD) is a promising technique for fabricating nanoscale devices. By selectively depositing materials onto specific areas, AS-ALD offers advantages over traditional top-down fabrication techniques such as overcoming alignment limitations and reducing material waste. In order to achieve selectivity, the vapor-phase application of small molecule inhibitors (SMIs) delivers an industrially viable approach. The library of available SMIs that have been tested for AS-ALD is currently limited, and experimental screening of all possible candidates is unfeasible. In addition, the computational screening of SMIs for optimal performance is currently done by the individual analysis of candidate molecules, a process that can be limited based on computational time. To speed up the future screening procedures, this study explores the potential use of descriptor properties in AS-ALD, as a concept borrowed from catalysis. By considering the electronegativity of the core atom of a SMI, we investigated the adsorption behavior of 20 SMI candidates on Al(OH)3, Si(OH)4, Al(NH2)3, and Si(NH2)4 cluster models, representing Al2O3, SiO2, AlN, and Si3N4 surfaces. This work demonstrates the linear correlation between the electronegativity of the core atom and the adsorption energy of the SMI. The dataset also identifies five potential SMI candidates for the inhibition of oxide surfaces and six candidates for the nitride surfaces. This study supports the use of descriptors as a viable methodology for SMI screening.