Effect of Strain on Interactions of Σ3{111} Silicon Grain Boundary with Oxygen Impurities from First Principles

Abstract

The interaction of grain boundaries (GBs) with inherent defects and/or impurity elements in multicrystalline silicon plays a decisive role in their electrical behavior. Strain, depending on the types of GBs and defects, plays an important role in these systems. Herein, the correlation between the structural and electronic properties of Σ3{111} Si‐GB in the presence of interstitial oxygen impurities is studied from the first‐principles framework, considering the global and local model of strain. It is observed that the distribution of strain along with the number of impurity atoms modifies the energetics of the material. However, the electronic properties of the considered Si‐GBs are not particularly affected by the strain and by the oxygen impurities, unless a very high local distortion induces additional structural defects.

Insight into the inclusion of heteroatom impurities in Silicon structures

“…Furthermore, the electrical properties of poly-Si and GBs are additionally altered by the complex interaction with intrinsic point defects (vacancies and/or self-interstitials) and/or impurity atoms, such as carbon, oxygen, nitrogen, and various types of metals. [7,10,11] Moreover, the interaction of these light impurities (C, O, N) with poly-Si under certain circumstances can facilitate the formation of microstructures of SiC, SiO 2 , and Si 3 N 4 [10].…”

Insight into the inclusion of heteroatom impurities in silicon structures

“…Furthermore, the electrical properties of poly-Si and GBs are additionally altered by the complex interaction with intrinsic point defects (vacancies and/or self-interstitials) and/or impurity atoms, such as carbon, oxygen, nitrogen, and various types of metals. 7,10,11 Moreover, the interaction of these light impurities (C, O, N) with poly-Si under certain circumstances can facilitate the formation of microstructures of SiC, SiO 2 , and Si 3 N 4 . 10 Oxygen defects in Si have been reported focusing on several aspects, such as doping concentration, different heteroatom complexes, and modification of electronic and mechanical properties.…”

Defect‐Induced Effects in Nanomaterials

“…E. Kotomin et al, V. Gusakov et al, and R. Maji et al used ab initio calculations to describe the thermal stability and recombination kinetics of primary anion Frenkel defects À the F and F þ electronic centres and oxygen interstitials À in fast-neutronirradiated α-Al 2 O 3 single crystals, [1] formation and diffusion of intrinsic defects in bulk and monolayer MoS 2 , [2] and the interaction of grain boundaries (GB) with inherent defects and/or impurity elements in multi-crystalline Si, [3] respectively. The co-existence of two types of interstitialsneutral O atoms and negatively charged O ionsin α-Al 2 O 3 has been demonstrated for the first time.…”