Atomistic analysis of localisation and band mixing effects in Ge1-x(C,Sn)x group-IV alloys

Christopher A. Broderick; Michael D. Dunne; Daniel S.P. Tanner; Amy C. Kirwanv; Edmond J. O'Halloranl; Stefan Schulz; Eoin P. O'Reilly

doi:10.1109/NANO.2018.8626255

Atomistic analysis of localisation and band mixing effects in Ge_1-x(C,Sn)x group-IV alloys

Christopher A. Broderick
, Michael D. Dunne
, Daniel S.P. Tanner
, Amy C. Kirwanv
, Edmond J. O'Halloranl
, Stefan Schulz
, Eoin P. O'Reilly

University College Cork

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

Abstract

We present a theoretical analysis of the electronic structure of the group-IV alloys Ge1-x(C,Sn)x. Our analysis is based on a semi-empirical tight-binding model, parametrised via hybrid density functional theory calculations. Using atomistic alloy supercell calculations we identify and quantify the respective roles played by C-related localised impurity states and Sn-induced band mixing in determining the nature of the indirect- to direct-gap transition in Ge1-xCx and Ge1-x Snx. For exemplar calculations on 64-atom Ge63(CSn)1(x=1.56%) supercells we derive and parametrise model Hamiltonians which provide quantitative and physically transparent descriptions of these localisation and band mixing mechanisms, and comment on the implications of the Ge1-x(C2Sn)x alloy band structure for technologically relevant material properties.

Original language	English
Title of host publication	18th International Conference on Nanotechnology, NANO 2018
Publisher	IEEE Computer Society
ISBN (Electronic)	9781538653364
DOIs	https://doi.org/10.1109/NANO.2018.8626255
Publication status	Published - 2 Jul 2018
Event	18th International Conference on Nanotechnology, NANO 2018 - Cork, Ireland Duration: 23 Jul 2018 → 26 Jul 2018

Publication series

Name	Proceedings of the IEEE Conference on Nanotechnology
Volume	2018-July
ISSN (Print)	1944-9399
ISSN (Electronic)	1944-9380

Conference

Conference	18th International Conference on Nanotechnology, NANO 2018
Country/Territory	Ireland
City	Cork
Period	23/07/18 → 26/07/18

Access to Document

10.1109/NANO.2018.8626255

Cite this

Broderick, C. A., Dunne, M. D., Tanner, D. S. P., Kirwanv, A. C., O'Halloranl, E. J., Schulz, S., & O'Reilly, E. P. (2018). Atomistic analysis of localisation and band mixing effects in Ge_1-x(C,Sn)x group-IV alloys. In 18th International Conference on Nanotechnology, NANO 2018 Article 8626255 (Proceedings of the IEEE Conference on Nanotechnology; Vol. 2018-July). IEEE Computer Society. https://doi.org/10.1109/NANO.2018.8626255

@inproceedings{460afdfb2937457c80ad8b1d1b8d667f,

title = "Atomistic analysis of localisation and band mixing effects in Ge1-x(C,Sn)x group-IV alloys",

abstract = "We present a theoretical analysis of the electronic structure of the group-IV alloys Ge1-x(C,Sn)x. Our analysis is based on a semi-empirical tight-binding model, parametrised via hybrid density functional theory calculations. Using atomistic alloy supercell calculations we identify and quantify the respective roles played by C-related localised impurity states and Sn-induced band mixing in determining the nature of the indirect- to direct-gap transition in Ge1-xCx and Ge1-x Snx. For exemplar calculations on 64-atom Ge63(CSn)1(x=1.56\%) supercells we derive and parametrise model Hamiltonians which provide quantitative and physically transparent descriptions of these localisation and band mixing mechanisms, and comment on the implications of the Ge1-x(C2Sn)x alloy band structure for technologically relevant material properties.",

author = "Broderick, \{Christopher A.\} and Dunne, \{Michael D.\} and Tanner, \{Daniel S.P.\} and Kirwanv, \{Amy C.\} and O'Halloranl, \{Edmond J.\} and Stefan Schulz and O'Reilly, \{Eoin P.\}",

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year = "2018",

month = jul,

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doi = "10.1109/NANO.2018.8626255",

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Broderick, CA, Dunne, MD, Tanner, DSP, Kirwanv, AC, O'Halloranl, EJ, Schulz, S & O'Reilly, EP 2018, Atomistic analysis of localisation and band mixing effects in Ge_1-x(C,Sn)x group-IV alloys. in 18th International Conference on Nanotechnology, NANO 2018., 8626255, Proceedings of the IEEE Conference on Nanotechnology, vol. 2018-July, IEEE Computer Society, 18th International Conference on Nanotechnology, NANO 2018, Cork, Ireland, 23/07/18. https://doi.org/10.1109/NANO.2018.8626255

Atomistic analysis of localisation and band mixing effects in Ge_1-x(C,Sn)x group-IV alloys. / Broderick, Christopher A.; Dunne, Michael D.; Tanner, Daniel S.P. et al.
18th International Conference on Nanotechnology, NANO 2018. IEEE Computer Society, 2018. 8626255 (Proceedings of the IEEE Conference on Nanotechnology; Vol. 2018-July).

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

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T1 - Atomistic analysis of localisation and band mixing effects in Ge1-x(C,Sn)x group-IV alloys

AU - Broderick, Christopher A.

AU - Dunne, Michael D.

AU - Tanner, Daniel S.P.

AU - Kirwanv, Amy C.

AU - O'Halloranl, Edmond J.

AU - Schulz, Stefan

AU - O'Reilly, Eoin P.

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N2 - We present a theoretical analysis of the electronic structure of the group-IV alloys Ge1-x(C,Sn)x. Our analysis is based on a semi-empirical tight-binding model, parametrised via hybrid density functional theory calculations. Using atomistic alloy supercell calculations we identify and quantify the respective roles played by C-related localised impurity states and Sn-induced band mixing in determining the nature of the indirect- to direct-gap transition in Ge1-xCx and Ge1-x Snx. For exemplar calculations on 64-atom Ge63(CSn)1(x=1.56%) supercells we derive and parametrise model Hamiltonians which provide quantitative and physically transparent descriptions of these localisation and band mixing mechanisms, and comment on the implications of the Ge1-x(C2Sn)x alloy band structure for technologically relevant material properties.

AB - We present a theoretical analysis of the electronic structure of the group-IV alloys Ge1-x(C,Sn)x. Our analysis is based on a semi-empirical tight-binding model, parametrised via hybrid density functional theory calculations. Using atomistic alloy supercell calculations we identify and quantify the respective roles played by C-related localised impurity states and Sn-induced band mixing in determining the nature of the indirect- to direct-gap transition in Ge1-xCx and Ge1-x Snx. For exemplar calculations on 64-atom Ge63(CSn)1(x=1.56%) supercells we derive and parametrise model Hamiltonians which provide quantitative and physically transparent descriptions of these localisation and band mixing mechanisms, and comment on the implications of the Ge1-x(C2Sn)x alloy band structure for technologically relevant material properties.

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