Monastyrskii Liubomyr S, Boyko Yaroslav V, Sokolovskii Bogdan S, Potashnyk Vasylyna Ya
Department of Radioelectronic and Computer Systems, Ivan Franko National University of Lviv, 50 Dragomanov Street, 79005, Lviv, Ukraine.
Nanoscale Res Lett. 2016 Dec;11(1):25. doi: 10.1186/s11671-016-1238-7. Epub 2016 Jan 15.
An investigation of the model of porous silicon in the form of periodic set of silicon nanowires has been carried out. The electronic energy structure was studied using a first-principle band method-the method of pseudopotentials (ultrasoft potentials in the basis of plane waves) and linearized mode of the method of combined pseudopotentials. Due to the use of hybrid exchange-correlation potentials (B3LYP), the quantitative agreement of the calculated value of band gap in the bulk material with experimental data is achieved. The obtained results show that passivation of dangling bonds with hydrogen atoms leads to substantial transformation of electronic energy structure. At complete passivation of the dangling silicon bonds by hydrogen atoms, the band gap value takes the magnitude which substantially exceeds that for bulk silicon. The incomplete passivation gives rise to opposite effect when the band gap value decreases down the semimetallic range.
对以周期性排列的硅纳米线形式存在的多孔硅模型进行了研究。使用第一性原理能带方法——赝势方法（基于平面波的超软势）和组合赝势方法的线性化模式研究了电子能量结构。由于使用了混合交换关联势（B3LYP），实现了体材料带隙计算值与实验数据的定量吻合。所得结果表明，用氢原子钝化悬空键会导致电子能量结构的实质性转变。当硅悬空键被氢原子完全钝化时，带隙值的大小大大超过体硅的带隙值。当带隙值减小到半金属范围时，不完全钝化会产生相反的效果。
