fig2

Figure 2. (A) Top and side views of equilibrated molecular representations of SAMs by simulations. The yellow dash line demonstrates the uniformity of molecular stacking height from a side view; (B) The changes of molecular coverages with the increasing distance between the molecular layer and the substrate; (C) The number and type of oligomers formed in 4BCzPA and AOCzPA; (D) The DFT-calculated binding energies of four types of hydrogen-bonds in AOCzPA; (E) The interaction models of four types of hydrogen-bonds extracted from MD simulations of (A). This figure is quoted with permission from^[21]. Copyright Springer Nature. SAMs: Self-assembled monolayers; DFT: density functional theory; MD: molecular dynamics; ITO: indium tin oxide.