Asymmetric functionalization as a promising route to open the band gap of silicene: A theoretical prediction

摘要: Abstract Recent studies have suggested that chemical functionalization is a promising avenue to tailor the band gap of silicene, which plays an important role on widening its application. Here, we propose new route functionalize asymmetrically modification silicene (Janus or X –silicene– Y ), produced by co-grafting two different groups ( and ) both sides silicene. By performing density functional theory (DFT) calculations, demonstrate stability electronic properties sheets. The results indicate one side can greatly enhance reactivity opposite side, suggesting communication between adsorbed enhancing hybrids. Compared pristine with zero gap, sheets exhibit semiconducting nature non-zero dependent coverage / . Our provide novel effective method engineer would be useful design silicene-based devices multiple functions.