Multi-scale theory and simulation of direct-gap group-IV semiconductor alloys
Broderick, Christopher A.; O'Halloran, Edmond J.; Dunne, Michael D.; Kirwan, Amy C.; Andreev, Aleksey D.; Schulz, Stefan; O'Reilly, Eoin P.
Date:
2020-07-13
Copyright:
© 2020 IEEE. Personal use of this material is permitted. Permission from IEEE must be obtained for all other uses, in any current or future media, including reprinting/republishing this material for advertising or promotional purposes, creating new collective works, for resale or redistribution to servers or lists, or reuse of any copyrighted component of this work in other works.
Citation:
Broderick, C. A., O’Halloran, E. J., Dunne, M. D., Kirwan, A. C., Andreev, A. D., Schulz, S. and O’Reilly, E. P. (2020) 'Multi-scale theory and simulation of direct-gap group-IV semiconductor alloys', 2020 IEEE Photonics Society Summer Topicals Meeting Series (SUM), Cabo San Lucas, Mexico, 13-15 July. doi: 10.1109/SUM48678.2020.9161038
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.
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