The interfacial structure of a silicon grain boundary (Si-GB) plays a decisive role on its chemical functionalization and has implications in diverse physical-chemical properties of the material. Therefore, GB interface is particularly relevant when the material is employed in high performance technological applications. Here, we studied from first principles the role of GB interface by providing an atomistic understanding of two different Σ3{112} Si-GB models. These models are (1×1) and (1×2) Σ3{112} Si-GBs which lead to different structural reconstruction. Starting from these two models, we have shown that geometry optimization has an important role on the structural reconstruction of the GB interface and therefore on its properties. For this reason, we discussed different methodologies to define an optimal relaxation protocol. The influence of the local structures in (1×1) and (1×2) models have also been investigated in the presence of vacancies where different light impurities of different valency (C, N, H, O) can segregate. We studied how local structures in (1×1) and (1×2) models are modified by the presence of vacancies and impurities. These structural modifications have been correlated with the changes of the energetics and electronic properties of the GBs. The behaviour of (1×1) and (1×2) models demonstrated to be significantly different. The interaction with vacancies and the segregation of C, N, H and O are significantly different depending on the type of local structures present in Σ3{112} Si-GB.

Revealing the role of Σ3{112} Si grain boundary local structures in impurity segregation / Maji, Rita; Luppi, Eleonora; Degoli, Elena. - In: JOURNAL OF APPLIED PHYSICS. - ISSN 0021-8979. - 132:8(2022), pp. 085102-0-085102-11. [10.1063/5.0100742]

Revealing the role of Σ3{112} Si grain boundary local structures in impurity segregation

Maji, Rita;Luppi, Eleonora;Degoli, Elena
2022

Abstract

The interfacial structure of a silicon grain boundary (Si-GB) plays a decisive role on its chemical functionalization and has implications in diverse physical-chemical properties of the material. Therefore, GB interface is particularly relevant when the material is employed in high performance technological applications. Here, we studied from first principles the role of GB interface by providing an atomistic understanding of two different Σ3{112} Si-GB models. These models are (1×1) and (1×2) Σ3{112} Si-GBs which lead to different structural reconstruction. Starting from these two models, we have shown that geometry optimization has an important role on the structural reconstruction of the GB interface and therefore on its properties. For this reason, we discussed different methodologies to define an optimal relaxation protocol. The influence of the local structures in (1×1) and (1×2) models have also been investigated in the presence of vacancies where different light impurities of different valency (C, N, H, O) can segregate. We studied how local structures in (1×1) and (1×2) models are modified by the presence of vacancies and impurities. These structural modifications have been correlated with the changes of the energetics and electronic properties of the GBs. The behaviour of (1×1) and (1×2) models demonstrated to be significantly different. The interaction with vacancies and the segregation of C, N, H and O are significantly different depending on the type of local structures present in Σ3{112} Si-GB.
132
8
085102-0
085102-11
Revealing the role of Σ3{112} Si grain boundary local structures in impurity segregation / Maji, Rita; Luppi, Eleonora; Degoli, Elena. - In: JOURNAL OF APPLIED PHYSICS. - ISSN 0021-8979. - 132:8(2022), pp. 085102-0-085102-11. [10.1063/5.0100742]
Maji, Rita; Luppi, Eleonora; Degoli, Elena
File in questo prodotto:
File Dimensione Formato  
Maji_JAP_2022.pdf

embargo fino al 22/08/2023

Tipologia: Versione dell'editore (versione pubblicata)
Dimensione 3.93 MB
Formato Adobe PDF
3.93 MB Adobe PDF   Visualizza/Apri   Richiedi una copia
Pubblicazioni consigliate

Caricamento pubblicazioni consigliate

Licenza Creative Commons
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/1285858
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus ND
  • ???jsp.display-item.citation.isi??? ND
social impact