Nitrogenation of Amorphous Silicon : Reactive Molecular Dynamics Simulations

Since silicon nitride (SiNx) film is more stable than SiO2, silicon nitride, thus it is widely used in semiconductor industry as an insulatorlayer. The study of nitrogenation process of a-Si was performed using molecular dynamics simulations to determine the properties of the bonds created in the st...

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Autores principales:	Mauludi Ariesto Pamungkas, Choirun Nisa, Istiroyah Istiroyah, Abdurrouf Abdurrouf
Formato:	article
Lenguaje:	EN
Publicado:	University of Brawijaya 2019
Materias:	nitrogenation amorphous silicon molecular dynamic Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/aff25d28df684710aeac9ab2f7810d58
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spelling	oai:doaj.org-article:aff25d28df684710aeac9ab2f7810d582021-12-02T14:14:25ZNitrogenation of Amorphous Silicon : Reactive Molecular Dynamics Simulations2302-46902302-4690https://doaj.org/article/aff25d28df684710aeac9ab2f7810d582019-10-01T00:00:00Zhttps://jpacr.ub.ac.id/index.php/jpacr/article/view/487/pdfhttps://doaj.org/toc/2302-4690https://doaj.org/toc/2302-4690Since silicon nitride (SiNx) film is more stable than SiO2, silicon nitride, thus it is widely used in semiconductor industry as an insulatorlayer. The study of nitrogenation process of a-Si was performed using molecular dynamics simulations to determine the properties of the bonds created in the structure of a-SiNx. Reactive force field (Reaxff) was used as potential in this molecular dynamic simulation owing to its ability to describe charge transfer as well as breaking and formation of atomic bonds. The structure of a-Si is obtained by melting the crystalline silicon at temperature of 3500 K followed by quenching to room temperature. The nitrogenation process was carried out by randomly distributing 900 N atoms over the a-Si surface for 60 ps at temperature varied from 300 K, 600 K, 900 K, and 1200 K. The higher the temperature nitrogenation applied in the system, the more number of N atoms adsorbed, resulting in a deeper penetration depth of Nitrogen atom. Amorphization and nitrogenation changed the distribution of coordination number of Ni, Si, and O atoms. Transfer of electrons from silicon to nitrogen occurs only in the nearest nitrogen atom with silicon atom.Mauludi Ariesto PamungkasChoirun NisaIstiroyah IstiroyahAbdurrouf AbdurroufUniversity of Brawijayaarticlenitrogenationamorphoussiliconmolecular dynamicChemistryQD1-999ENJournal of Pure and Applied Chemistry Research, Vol 8, Iss 3, Pp 197-207 (2019)
institution	DOAJ
collection	DOAJ
language	EN
topic	nitrogenation amorphous silicon molecular dynamic Chemistry QD1-999
spellingShingle	nitrogenation amorphous silicon molecular dynamic Chemistry QD1-999 Mauludi Ariesto Pamungkas Choirun Nisa Istiroyah Istiroyah Abdurrouf Abdurrouf Nitrogenation of Amorphous Silicon : Reactive Molecular Dynamics Simulations
description	Since silicon nitride (SiNx) film is more stable than SiO2, silicon nitride, thus it is widely used in semiconductor industry as an insulatorlayer. The study of nitrogenation process of a-Si was performed using molecular dynamics simulations to determine the properties of the bonds created in the structure of a-SiNx. Reactive force field (Reaxff) was used as potential in this molecular dynamic simulation owing to its ability to describe charge transfer as well as breaking and formation of atomic bonds. The structure of a-Si is obtained by melting the crystalline silicon at temperature of 3500 K followed by quenching to room temperature. The nitrogenation process was carried out by randomly distributing 900 N atoms over the a-Si surface for 60 ps at temperature varied from 300 K, 600 K, 900 K, and 1200 K. The higher the temperature nitrogenation applied in the system, the more number of N atoms adsorbed, resulting in a deeper penetration depth of Nitrogen atom. Amorphization and nitrogenation changed the distribution of coordination number of Ni, Si, and O atoms. Transfer of electrons from silicon to nitrogen occurs only in the nearest nitrogen atom with silicon atom.
format	article
author	Mauludi Ariesto Pamungkas Choirun Nisa Istiroyah Istiroyah Abdurrouf Abdurrouf
author_facet	Mauludi Ariesto Pamungkas Choirun Nisa Istiroyah Istiroyah Abdurrouf Abdurrouf
author_sort	Mauludi Ariesto Pamungkas
title	Nitrogenation of Amorphous Silicon : Reactive Molecular Dynamics Simulations
title_short	Nitrogenation of Amorphous Silicon : Reactive Molecular Dynamics Simulations
title_full	Nitrogenation of Amorphous Silicon : Reactive Molecular Dynamics Simulations
title_fullStr	Nitrogenation of Amorphous Silicon : Reactive Molecular Dynamics Simulations
title_full_unstemmed	Nitrogenation of Amorphous Silicon : Reactive Molecular Dynamics Simulations
title_sort	nitrogenation of amorphous silicon : reactive molecular dynamics simulations
publisher	University of Brawijaya
publishDate	2019
url	https://doaj.org/article/aff25d28df684710aeac9ab2f7810d58
work_keys_str_mv	AT mauludiariestopamungkas nitrogenationofamorphoussiliconreactivemoleculardynamicssimulations AT choirunnisa nitrogenationofamorphoussiliconreactivemoleculardynamicssimulations AT istiroyahistiroyah nitrogenationofamorphoussiliconreactivemoleculardynamicssimulations AT abdurroufabdurrouf nitrogenationofamorphoussiliconreactivemoleculardynamicssimulations
_version_	1718391744910852096

Nitrogenation of Amorphous Silicon : Reactive Molecular Dynamics Simulations

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