Kesan Pempasifan Permukaan Bahan Bukan Organik dan Organik terhadap Sifat Struktur dan Ciri Elektronik bagi Noktah Kuantum Silikon

Kajian ab-initio

Translated title of the contribution: Inorganic and organic surface passivation effects on the structural and electronic properties of silicon quantum dots: Ab-initio study

M. M. Anas, Geri Kibe Gopir

Research output: Contribution to journalArticle

Abstract

A series of an ab-initio calculation has been done to study the change of structural and electronic properties of silicon quantum dot caused by inorganic compound, hydroxyl (OH) and organic compound, methyl (CH3) passiviants. Geometrical optimization shows that the fully saturated passivated structures were possible, after undergone surface reconstruction without any dangling bond left. We also found that there were a bond increment for the silicon-hydroxyl bond at structural surface. Meanwhile, distortion were also noticed during dynamical relaxation process at the quantum dots core region. For methyl passivation compound, there were significant increments of bond length for the silicon-methyl bond, while the symmetrical of tetrahedral geometry were preserved at core region. This will contribute to the clear confinement effect on methyl passivated quantum dots. Shortly, both passiviants effect on electronic properties of the silicon quantum dots can be simplified in three perspectives. First, there were significant reduction of the energy-gap when the passiviants used were highly dynamical movement that caused a distortion on the core structure. Second, both passiviants does influenced the energy-gap of quantum dots, however the direct gap behaviour of this nanocrystal still preserved. Third, the presence of mini-gaps energy gap were quite noticeable for small clusters, unfortunately it can reduce the quantum yield of exitonic process.

Original languageMalay
Pages (from-to)297-303
Number of pages7
JournalSains Malaysiana
Volume45
Issue number2
Publication statusPublished - 1 Feb 2016

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Silicon
Passivation
Electronic properties
Semiconductor quantum dots
Structural properties
Energy gap
Hydroxyl Radical
Inorganic compounds
Dangling bonds
Surface reconstruction
Bond length
Relaxation processes
Quantum yield
Organic compounds
Nanocrystals
Geometry

ASJC Scopus subject areas

  • General

Cite this

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title = "Kesan Pempasifan Permukaan Bahan Bukan Organik dan Organik terhadap Sifat Struktur dan Ciri Elektronik bagi Noktah Kuantum Silikon: Kajian ab-initio",
abstract = "A series of an ab-initio calculation has been done to study the change of structural and electronic properties of silicon quantum dot caused by inorganic compound, hydroxyl (OH) and organic compound, methyl (CH3) passiviants. Geometrical optimization shows that the fully saturated passivated structures were possible, after undergone surface reconstruction without any dangling bond left. We also found that there were a bond increment for the silicon-hydroxyl bond at structural surface. Meanwhile, distortion were also noticed during dynamical relaxation process at the quantum dots core region. For methyl passivation compound, there were significant increments of bond length for the silicon-methyl bond, while the symmetrical of tetrahedral geometry were preserved at core region. This will contribute to the clear confinement effect on methyl passivated quantum dots. Shortly, both passiviants effect on electronic properties of the silicon quantum dots can be simplified in three perspectives. First, there were significant reduction of the energy-gap when the passiviants used were highly dynamical movement that caused a distortion on the core structure. Second, both passiviants does influenced the energy-gap of quantum dots, however the direct gap behaviour of this nanocrystal still preserved. Third, the presence of mini-gaps energy gap were quite noticeable for small clusters, unfortunately it can reduce the quantum yield of exitonic process.",
keywords = "Density functional theory, Density of states, Passivation effect, Silicon quantum dots",
author = "Anas, {M. M.} and Gopir, {Geri Kibe}",
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AB - A series of an ab-initio calculation has been done to study the change of structural and electronic properties of silicon quantum dot caused by inorganic compound, hydroxyl (OH) and organic compound, methyl (CH3) passiviants. Geometrical optimization shows that the fully saturated passivated structures were possible, after undergone surface reconstruction without any dangling bond left. We also found that there were a bond increment for the silicon-hydroxyl bond at structural surface. Meanwhile, distortion were also noticed during dynamical relaxation process at the quantum dots core region. For methyl passivation compound, there were significant increments of bond length for the silicon-methyl bond, while the symmetrical of tetrahedral geometry were preserved at core region. This will contribute to the clear confinement effect on methyl passivated quantum dots. Shortly, both passiviants effect on electronic properties of the silicon quantum dots can be simplified in three perspectives. First, there were significant reduction of the energy-gap when the passiviants used were highly dynamical movement that caused a distortion on the core structure. Second, both passiviants does influenced the energy-gap of quantum dots, however the direct gap behaviour of this nanocrystal still preserved. Third, the presence of mini-gaps energy gap were quite noticeable for small clusters, unfortunately it can reduce the quantum yield of exitonic process.

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