First-principles study on mixed Si10−nNn (n=0−10) clusters

Thermochemical Parameters and Growth Mechanism of the Boron-Doped Silicon Clusters, SinBq with n = 1–10 and q = −1, 0, +1

“…This observation is consistent with the growth mechanism established above that a neutral Si n B tends to be formed by attaching one extra Si into the smaller size Si n−1 B, rather than the alternative motif where the B-impurity is doped into the Si n host. Similar observations are for the charged species that the anionic Si n B − and cationic Si n B + clusters tend to be fragmented to form one Si and a smaller anion Si n−1 B − along the fragmentation channel (3) and the cation Si n−1 B + along the channel (7), respectively.…”

“…Since the first experimental observation showing the existence of the endohedral transition metal-doped silicon clusters, a large number of investigations on doped silicon clusters have been reported. − Recently, some of us carried out a number of combined experimental and theoretical studies on metal-doped silicon clusters Si n M with M = Li, Cu, V. , Our findings pointed out among other things that while Li and Cu atoms prefer to be absorbed on the surface of silicon hosts, the V-doped silicon clusters are built up by substituting one Si-atom of the Si n frameworks by the dopant V-atom. Similar observations were also found for other small impure silicon clusters Si n M in that the impurities M either adsorb on the surface or substitute one of the Si-atoms of the Si n -parents.…”

Detection of Two Highly Stable Silicon Nitrides: HSiNSi and H3SiNSi

“…Fairly recently, the use of films of silicon nitride with hydrogen (SiN x /H) as antireflective coatings and passivation layers in silicon-based solar cells has become common. − Electronic-grade silicon nitride films are most commonly formed using chemical vapor deposition (CVD), or one of its variants, in which gaseous silane or a chlorosilane (such as SiCl 4 ) reacts with ammonia to form solid Si 3 N 4 ; SiN x /H films are most often grown using plasma-enhanced CVD (PECVD) from mixtures of silane and either nitrogen or ammonia. For these reasons, theoretical and experimental attention has focused on the structure and properties of small, gaseous silicon–nitrogen clusters, − but the role that specific clusters play in CVD reaction pathways is unclear, particularly as the formation may involve surface reactions in addition to gas-phase chemistry. Efforts to model film growth from CVD processes in some cases have ignored gas-phase chemistry entirely or focused only on the formation of the first silicon–nitrogen bond via gas-phase chemistry. , Studies that include both gas-phase and surface reactions , have been highly empirical in nature, establishing correlations between physical and chemical starting conditions and film properties rather than examining detailed chemical mechanisms.…”

A theoretical study of the dependence of the ASxSi6−x cluster structures and properties on composition

“…Jungnickel et al [31] studied the structures and energetics of N m Si n ( n + m ≤ 6) clusters using the density functional theory method, predicting that N‐rich clusters preferred linear or quasi‐linear structures, whereas Si‐rich clusters favored planar or three‐dimensional structures. Ye and Li carried out researches on N n Si 10− n clusters [32], finding that N‐rich clusters in the most stable structures form N dimers which can be easily removed. Nigam et al [33] explored the geometricand electronic structures of PSi n− 1 clusters (2 ≤ n ≤ 13) using ab initio molecular orbital theory formalism and reported that the P‐substituted silicon clusters exhibited geometrical growth similar to negatively charged Si n − clusters.…”

“…Although N‐Si and Bi‐Si binary clusters have been extensively investigated [30–32, 34–37], few studies of As‐Si binary clusters have been reported. Semimetal arsenic has demonstrated important effects on molecular beam epitaxially grown semiconductors [38, 39], and As‐doped heterogeneous semiconductor clusters (such as As m Ga n and As m Al n ) have also been studied by several theoretical and experimental methods [40, 41].…”