Ferrucci Barbara, Buonocore Francesco, Giusepponi Simone, Shalabny Awad, Bashouti Muhammad Y, Celino Massimo
Fusion and Technology for Nuclear Safety and Security Department, Italian National Agency for New Technologies, Energy and Sustainable Economic Development (ENEA), Bologna Research Centre, 00129 Bologna, Italy.
Energy Technologies and Renewable Sources Department, Italian National Agency for New Technologies, Energy and Sustainable Economic Development (ENEA), Casaccia Research Centre, 00123 Rome, Italy.
Nanomaterials (Basel). 2022 May 7;12(9):1590. doi: 10.3390/nano12091590.
Using first-principles calculations based on density functional theory, we investigated the effects of surface functionalization on the energetic and electronic properties of hydrogenated and chlorinated silicon nanowires oriented along the <112> direction. We show that the band structure is strongly influenced by the diameter of the nanowire, while substantial variations in the formation energy are observed by changing the passivation species. We modeled an octane moiety absorption on the (111) and (110) surface of the silicon nanowire to address the effects on the electronic structure of the chlorinated and hydrogenated systems. We found that the moiety does not substantially affect the electronic properties of the investigated systems. Indeed, the states localized on the molecules are embedded into the valence and conduction bands, with no generation of intragap energy levels and moderated change in the band gap. Therefore, Si-C bonds can enhance protection of the hydrogenated and chlorinated nanowire surfaces against oxidation without substantial modification of the electronic properties. However, we calculated a significant charge transfer from the silicon nanowires to the octane moiety.
基于密度泛函理论的第一性原理计算，我们研究了表面功能化对沿<112>方向取向的氢化和氯化硅纳米线的能量和电子性质的影响。我们表明，能带结构受纳米线直径的强烈影响，而通过改变钝化物种可观察到形成能的显著变化。我们模拟了辛烷部分在硅纳米线的(111)和(110)表面上的吸附，以研究其对氯化和氢化体系电子结构的影响。我们发现该部分对所研究体系的电子性质没有实质性影响。实际上，定域在分子上的态被嵌入价带和导带中，没有产生带隙内的能级，且带隙变化适中。因此，Si-C键可以增强对氢化和氯化纳米线表面的抗氧化保护，而不会对电子性质进行实质性改变。然而，我们计算出从硅纳米线到辛烷部分有显著的电荷转移。
