Impact of interface on the effective band gap of Si quantum dots (talk)

Dirk Koenig; James Rudd; Martin Green; Gavin Conibeer

Impact of interface on the effective band gap of Si quantum dots (talk)

Dirk Koenig^*, James Rudd, Martin Green, Gavin Conibeer

^*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceeding › Conference Paper › peer-review

Abstract

We investigated the ground state of approximants consisting of ≤165 Si atoms (dQD≤ 18.5 Å) with full termination of the Si interface with F-, OH-, NH2-, CH3-and H-groups simulating Si QDs embedded in a Fluoride, SiO2, Si3N4, SiC matrix and vacuum, respectively, with ab-initio methods. As the polarity of the Si/matrix interface increases the optical bandgap becomes increasingly dominated by charge transfer at the interface rather than by quantum confinement. For Si QDs with dQD = 7.3 to 37 Å, the interface determines the electronic structure in competition with quantum confinement for strong polar interfaces (NH2, OH) and for H- and CH3-terminations as a secondary effect. We present an estimate of band gaps of different QD materials with the same interface and interprete the ab-initio results in conventional quantum mechanics.

Original language	English
Title of host publication	Technical Digest, 17th International Photovoltaics Science and Engineering Conference (PVSEC-17)
Subtitle of host publication	Proc. on CD-ROM
Pages	301-302
Publication status	Published - 7 Dec 2007
Externally published	Yes
Event	17th International Photovoltaic Science and Engineering Conference 2007 (PVSEC-17) - Fukuoka, Japan Duration: 3 Dec 2007 → 7 Dec 2007 https://www.sciencedirect.com/journal/solar-energy-materials-and-solar-cells/vol/93/issue/6 https://publica.fraunhofer.de/entities/mainwork/4ae4ccb4-2a96-48d5-8bec-23aa4d1ed1f1

Conference

Conference	17th International Photovoltaic Science and Engineering Conference 2007 (PVSEC-17)
Abbreviated title	Int'l PVSEC-17
Country/Territory	Japan
City	Fukuoka
Period	3/12/07 → 7/12/07
Internet address	https://www.sciencedirect.com/journal/solar-energy-materials-and-solar-cells/vol/93/issue/6 https://publica.fraunhofer.de/entities/mainwork/4ae4ccb4-2a96-48d5-8bec-23aa4d1ed1f1

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Impact of interface on the effective band gap of Si quantum dots
Koenig, D., Rudd, J., Green, M. A. & Conibeer, G., Jun 2009, In: Solar Energy Materials and Solar Cells. 93, 6-7, p. 753-758 6 p.
Research output: Contribution to journal › Article › peer-review
26 Citations (Scopus)

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Koenig, D., Rudd, J., Green, M., & Conibeer, G. (2007). Impact of interface on the effective band gap of Si quantum dots (talk). In Technical Digest, 17th International Photovoltaics Science and Engineering Conference (PVSEC-17): Proc. on CD-ROM (pp. 301-302). Article 5O-A8-03 https://www.researchgate.net/publication/319852102_IMPACT_OF_INTERFACE_ON_EFFECTIVE_BAND_GAP_OF_Si_QUANTUM_DOTS

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title = "Impact of interface on the effective band gap of Si quantum dots (talk)",

abstract = "We investigated the ground state of approximants consisting of ≤165 Si atoms (dQD≤ 18.5 {\AA}) with full termination of the Si interface with F-, OH-, NH2-, CH3-and H-groups simulating Si QDs embedded in a Fluoride, SiO2, Si3N4, SiC matrix and vacuum, respectively, with ab-initio methods. As the polarity of the Si/matrix interface increases the optical bandgap becomes increasingly dominated by charge transfer at the interface rather than by quantum confinement. For Si QDs with dQD = 7.3 to 37 {\AA}, the interface determines the electronic structure in competition with quantum confinement for strong polar interfaces (NH2, OH) and for H- and CH3-terminations as a secondary effect. We present an estimate of band gaps of different QD materials with the same interface and interprete the ab-initio results in conventional quantum mechanics.",

author = "Dirk Koenig and James Rudd and Martin Green and Gavin Conibeer",

year = "2007",

month = dec,

day = "7",

language = "English",

pages = "301--302",

booktitle = "Technical Digest, 17th International Photovoltaics Science and Engineering Conference (PVSEC-17)",

note = "17th International Photovoltaic Science and Engineering Conference 2007 (PVSEC-17), Int'l PVSEC-17 ; Conference date: 03-12-2007 Through 07-12-2007",

url = "https://www.sciencedirect.com/journal/solar-energy-materials-and-solar-cells/vol/93/issue/6, https://publica.fraunhofer.de/entities/mainwork/4ae4ccb4-2a96-48d5-8bec-23aa4d1ed1f1",

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Koenig, D, Rudd, J, Green, M & Conibeer, G 2007, Impact of interface on the effective band gap of Si quantum dots (talk). in Technical Digest, 17th International Photovoltaics Science and Engineering Conference (PVSEC-17): Proc. on CD-ROM., 5O-A8-03, pp. 301-302, 17th International Photovoltaic Science and Engineering Conference 2007 (PVSEC-17), Fukuoka, Japan, 3/12/07. <https://www.researchgate.net/publication/319852102_IMPACT_OF_INTERFACE_ON_EFFECTIVE_BAND_GAP_OF_Si_QUANTUM_DOTS>

TY - GEN

T1 - Impact of interface on the effective band gap of Si quantum dots (talk)

AU - Koenig, Dirk

AU - Rudd, James

AU - Green, Martin

AU - Conibeer, Gavin

PY - 2007/12/7

Y1 - 2007/12/7

N2 - We investigated the ground state of approximants consisting of ≤165 Si atoms (dQD≤ 18.5 Å) with full termination of the Si interface with F-, OH-, NH2-, CH3-and H-groups simulating Si QDs embedded in a Fluoride, SiO2, Si3N4, SiC matrix and vacuum, respectively, with ab-initio methods. As the polarity of the Si/matrix interface increases the optical bandgap becomes increasingly dominated by charge transfer at the interface rather than by quantum confinement. For Si QDs with dQD = 7.3 to 37 Å, the interface determines the electronic structure in competition with quantum confinement for strong polar interfaces (NH2, OH) and for H- and CH3-terminations as a secondary effect. We present an estimate of band gaps of different QD materials with the same interface and interprete the ab-initio results in conventional quantum mechanics.

AB - We investigated the ground state of approximants consisting of ≤165 Si atoms (dQD≤ 18.5 Å) with full termination of the Si interface with F-, OH-, NH2-, CH3-and H-groups simulating Si QDs embedded in a Fluoride, SiO2, Si3N4, SiC matrix and vacuum, respectively, with ab-initio methods. As the polarity of the Si/matrix interface increases the optical bandgap becomes increasingly dominated by charge transfer at the interface rather than by quantum confinement. For Si QDs with dQD = 7.3 to 37 Å, the interface determines the electronic structure in competition with quantum confinement for strong polar interfaces (NH2, OH) and for H- and CH3-terminations as a secondary effect. We present an estimate of band gaps of different QD materials with the same interface and interprete the ab-initio results in conventional quantum mechanics.

M3 - Conference Paper

SP - 301

EP - 302

BT - Technical Digest, 17th International Photovoltaics Science and Engineering Conference (PVSEC-17)

T2 - 17th International Photovoltaic Science and Engineering Conference 2007 (PVSEC-17)

Y2 - 3 December 2007 through 7 December 2007

ER -

Impact of interface on the effective band gap of Si quantum dots (talk)

Abstract

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Impact of interface on the effective band gap of Si quantum dots

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