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

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Broderick, Christopher A.
O'Halloran, Edmond J.
Dunne, Michael D.
Kirwan, Amy C.
Andreev, Aleksey D.
Schulz, Stefan
O'Reilly, Eoin P.
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Institute of Electrical and Electronics Engineers (IEEE)
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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.
Electronic structure , Elemental semiconductors , Energy gap , Field effect transistors , Germanium alloys , III-V semiconductors , Lead , Light emitting diodes , Semiconductor heterojunctions , Silicon , Solar cells , Tin , Direct-gap group-IV semiconductor alloys , Group-IV elements , Si-compatible devices , Light-emitting diodes , Lasers , Tunnelling field-effect transistors , Multiscale simulation framework , Structural properties , Electronic properties , Multiscale theory , Multijunction solar cells , Group-IV alloys , Electronic structure evolution , Indirect-to-direct-gap transition , Optical properties , Transport properties , C , Pb , SiGe1-xSnx , Photonic band gap , Atom optics , Tunneling , Electric potential , Photonics
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
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