Multi-scale theory and simulation of direct-gap group-IV semiconductor alloys

Christopher A. Broderick; Edmond J. O'Halloran; Michael D. Dunne; Amy C. Kirwan; Aleksey D. Andreev; Stefan Schulz; Eoin P. O'Reilly

doi:10.1109/SUM48678.2020.9161038

Multi-scale theory and simulation of direct-gap group-IV semiconductor alloys

Christopher A. Broderick
, Edmond J. O'Halloran
, Michael D. Dunne
, Amy C. Kirwan
, Aleksey D. Andreev
, Stefan Schulz
, Eoin P. O'Reilly

University College Cork

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

Abstract

Alloying of Ge with other group-IV elements - C, Sn or Pb - represents a promising route to realise direct-gap group-IV semiconductors for applications in Si-compatible devices, including light-emitting diodes and lasers, as well as tunnelling field-effect transistors and multi-junction solar cells. To develop a quantitative understanding of the properties and potential of group-IV alloys, we have established a multi-scale simulation framework to enable predictive analysis of their structural and electronic properties. We provide an overview of these simulation capabilities, and describe previously overlooked fundamental aspects of the electronic structure evolution and indirect- to direct-gap transition in (Si)Ge_1-x(C, Sn, Pb)_x alloys. We further describe ongoing work related to exploiting this simulation platform to compute the optical and transport properties of (Si)Ge_1-xSn_x alloys and heterostructures.

Original language	English
Title of host publication	2020 IEEE Photonics Society Summer Topical Meeting Series, SUM 2020 - Proceedings
Publisher	Institute of Electrical and Electronics Engineers Inc.
ISBN (Electronic)	9781728158877
DOIs	https://doi.org/10.1109/SUM48678.2020.9161038
Publication status	Published - Jul 2020
Event	2020 IEEE Photonics Society Summer Topical Meeting Series, SUM 2020 - Cabo San Lucas, Mexico Duration: 13 Jul 2020 → 15 Jul 2020

Publication series

Name	2020 IEEE Photonics Society Summer Topical Meeting Series, SUM 2020 - Proceedings

Conference

Conference	2020 IEEE Photonics Society Summer Topical Meeting Series, SUM 2020
Country/Territory	Mexico
City	Cabo San Lucas
Period	13/07/20 → 15/07/20

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

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10.1109/SUM48678.2020.9161038

Cite this

Broderick, C. A., O'Halloran, E. J., Dunne, M. D., Kirwan, A. C., Andreev, A. D., Schulz, S., & O'Reilly, E. P. (2020). Multi-scale theory and simulation of direct-gap group-IV semiconductor alloys. In 2020 IEEE Photonics Society Summer Topical Meeting Series, SUM 2020 - Proceedings Article 9161038 (2020 IEEE Photonics Society Summer Topical Meeting Series, SUM 2020 - Proceedings). Institute of Electrical and Electronics Engineers Inc.. https://doi.org/10.1109/SUM48678.2020.9161038

Broderick, Christopher A. ; O'Halloran, Edmond J. ; Dunne, Michael D. et al. / Multi-scale theory and simulation of direct-gap group-IV semiconductor alloys. 2020 IEEE Photonics Society Summer Topical Meeting Series, SUM 2020 - Proceedings. Institute of Electrical and Electronics Engineers Inc., 2020. (2020 IEEE Photonics Society Summer Topical Meeting Series, SUM 2020 - Proceedings).

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title = "Multi-scale theory and simulation of direct-gap group-IV semiconductor alloys",

abstract = "Alloying of Ge with other group-IV elements - C, Sn or Pb - represents a promising route to realise direct-gap group-IV semiconductors for applications in Si-compatible devices, including light-emitting diodes and lasers, as well as tunnelling field-effect transistors and multi-junction solar cells. To develop a quantitative understanding of the properties and potential of group-IV alloys, we have established a multi-scale simulation framework to enable predictive analysis of their structural and electronic properties. We provide an overview of these simulation capabilities, and describe previously overlooked fundamental aspects of the electronic structure evolution and indirect- to direct-gap transition in (Si)Ge1-x(C, Sn, Pb)x alloys. We further describe ongoing work related to exploiting this simulation platform to compute the optical and transport properties of (Si)Ge1-xSnx alloys and heterostructures.",

author = "Broderick, \{Christopher A.\} and O'Halloran, \{Edmond J.\} and Dunne, \{Michael D.\} and Kirwan, \{Amy C.\} and Andreev, \{Aleksey D.\} and Stefan Schulz and O'Reilly, \{Eoin P.\}",

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year = "2020",

month = jul,

doi = "10.1109/SUM48678.2020.9161038",

language = "English",

series = "2020 IEEE Photonics Society Summer Topical Meeting Series, SUM 2020 - Proceedings",

publisher = "Institute of Electrical and Electronics Engineers Inc.",

booktitle = "2020 IEEE Photonics Society Summer Topical Meeting Series, SUM 2020 - Proceedings",

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}

Broderick, CA, O'Halloran, EJ, Dunne, MD, Kirwan, AC, Andreev, AD, Schulz, S & O'Reilly, EP 2020, Multi-scale theory and simulation of direct-gap group-IV semiconductor alloys. in 2020 IEEE Photonics Society Summer Topical Meeting Series, SUM 2020 - Proceedings., 9161038, 2020 IEEE Photonics Society Summer Topical Meeting Series, SUM 2020 - Proceedings, Institute of Electrical and Electronics Engineers Inc., 2020 IEEE Photonics Society Summer Topical Meeting Series, SUM 2020, Cabo San Lucas, Mexico, 13/07/20. https://doi.org/10.1109/SUM48678.2020.9161038

Multi-scale theory and simulation of direct-gap group-IV semiconductor alloys. / Broderick, Christopher A.; O'Halloran, Edmond J.; Dunne, Michael D. et al.
2020 IEEE Photonics Society Summer Topical Meeting Series, SUM 2020 - Proceedings. Institute of Electrical and Electronics Engineers Inc., 2020. 9161038 (2020 IEEE Photonics Society Summer Topical Meeting Series, SUM 2020 - Proceedings).

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

TY - GEN

T1 - Multi-scale theory and simulation of direct-gap group-IV semiconductor alloys

AU - Broderick, Christopher A.

AU - O'Halloran, Edmond J.

AU - Dunne, Michael D.

AU - Kirwan, Amy C.

AU - Andreev, Aleksey D.

AU - Schulz, Stefan

AU - O'Reilly, Eoin P.

PY - 2020/7

Y1 - 2020/7

N2 - Alloying of Ge with other group-IV elements - C, Sn or Pb - represents a promising route to realise direct-gap group-IV semiconductors for applications in Si-compatible devices, including light-emitting diodes and lasers, as well as tunnelling field-effect transistors and multi-junction solar cells. To develop a quantitative understanding of the properties and potential of group-IV alloys, we have established a multi-scale simulation framework to enable predictive analysis of their structural and electronic properties. We provide an overview of these simulation capabilities, and describe previously overlooked fundamental aspects of the electronic structure evolution and indirect- to direct-gap transition in (Si)Ge1-x(C, Sn, Pb)x alloys. We further describe ongoing work related to exploiting this simulation platform to compute the optical and transport properties of (Si)Ge1-xSnx alloys and heterostructures.

AB - Alloying of Ge with other group-IV elements - C, Sn or Pb - represents a promising route to realise direct-gap group-IV semiconductors for applications in Si-compatible devices, including light-emitting diodes and lasers, as well as tunnelling field-effect transistors and multi-junction solar cells. To develop a quantitative understanding of the properties and potential of group-IV alloys, we have established a multi-scale simulation framework to enable predictive analysis of their structural and electronic properties. We provide an overview of these simulation capabilities, and describe previously overlooked fundamental aspects of the electronic structure evolution and indirect- to direct-gap transition in (Si)Ge1-x(C, Sn, Pb)x alloys. We further describe ongoing work related to exploiting this simulation platform to compute the optical and transport properties of (Si)Ge1-xSnx alloys and heterostructures.

UR - https://www.scopus.com/pages/publications/85090126915

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BT - 2020 IEEE Photonics Society Summer Topical Meeting Series, SUM 2020 - Proceedings

PB - Institute of Electrical and Electronics Engineers Inc.

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Broderick CA, O'Halloran EJ, Dunne MD, Kirwan AC, Andreev AD, Schulz S et al. Multi-scale theory and simulation of direct-gap group-IV semiconductor alloys. In 2020 IEEE Photonics Society Summer Topical Meeting Series, SUM 2020 - Proceedings. Institute of Electrical and Electronics Engineers Inc. 2020. 9161038. (2020 IEEE Photonics Society Summer Topical Meeting Series, SUM 2020 - Proceedings). doi: 10.1109/SUM48678.2020.9161038

Multi-scale theory and simulation of direct-gap group-IV semiconductor alloys

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