Density functional theory study of chemical sensing on surfaces of single-layer MoS2 and graphene

摘要: In this work, density functional theory (DFT) calculations have been used to investigate chemical sensing on surfaces of single-layer MoS2 and graphene, considering the adsorption compounds triethylamine, acetone, tetrahydrofuran, methanol, 2,4,6-trinitrotoluene, o-nitrotoluene, o-dichlorobenzene, 1,5-dicholoropentane. Physisorption adsorbates free-standing was analyzed in detail for optimized material structures, various possible sites. Similar characteristics two surface types were demonstrated, where inclusion a correction DFT London dispersion shown be important capture interactions at interface molecular adsorbate surface. Charge transfer analyses adsorbed generally demonstrated very small effects. However, charge upon underlying SiO2 substrate rationalized experimental observations some considered. A larger intrinsic response electron-donor triethylamine as compared graphene which may assist devising sensors improved sensitivity.