Comparison of first principles and semi-empirical models of the structural and electronic properties of Ge1−xSnx alloys

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dc.contributor.authorO'Halloran, Edmond J.
dc.contributor.authorBroderick, Christopher A.
dc.contributor.authorTanner, Daniel S. P.
dc.contributor.authorSchulz, Stefan
dc.contributor.authorO'Reilly, Eoin P.
dc.contributor.funderScience Foundation Irelanden
dc.contributor.funderNational University of Irelanden
dc.contributor.funderHigher Education Authorityen
dc.contributor.funderDepartment of Education and Skillsen
dc.contributor.funderDepartment of Jobs, Enterprise and Innovationen
dc.date.accessioned2019-11-18T10:08:33Z
dc.date.available2019-11-18T10:08:33Z
dc.date.issued2019-09-14
dc.date.updated2019-11-18T09:46:23Z
dc.description.abstractWe present and compare three distinct atomistic models—based on first principles and semi-empirical approaches—of the structural and electronic properties of Ge1−xSnx alloys. Density functional theory calculations incorporating Heyd–Scuseria–Ernzerhof (HSE), local density approximation (LDA) and modified Becke–Johnson (mBJ) exchange-correlation functionals are used to perform structural relaxation and electronic structure calculations for a series of Ge1−xSnx alloy supercells. Based on HSE calculations, a semi-empirical valence force field (VFF) potential and sp3s∗ tight-binding (TB) Hamiltonian are parametrised. Comparing the HSE, LDA+mBJ and VFF+TB models, and using the HSE results as a benchmark, we demonstrate that: (1) LDA+mBJ calculations provide an accurate first principles description of the electronic structure at reduced computational cost, (2) the VFF potential is sufficiently accurate to circumvent the requirement to perform first principles structural relaxation, and (3) VFF+TB calculations provide a good quantitative description of the alloy electronic structure in the vicinity of the band edges. Our results also emphasise the importance of Sn-induced band mixing in determining the nature of the conduction band structure of Ge1−xSnx alloys. The theoretical models and benchmark calculations we present inform and enable predictive, computationally efficient and scalable atomistic calculations for disordered alloys and nanostructures. This provides a suitable platform to underpin further theoretical investigations of the properties of this emerging semiconductor alloy.en
dc.description.sponsorshipNational University of Ireland (Post-Doctoral Fellowship in the Sciences)en
dc.description.statusPeer revieweden
dc.description.versionAccepted Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.articleid314en
dc.identifier.citationO'Halloran, E. J., Broderick, C. A., Tanner, D. S. P., Schulz, S. and O'Reilly, E. P. (2019) 'Comparison of first principles and semi-empirical models of the structural and electronic properties of Ge1−xSnx alloys', Optical and Quantum Electronics, 51(9), 314 (23pp). doi: 10.1007/s11082-019-1992-8en
dc.identifier.doi10.1007/s11082-019-1992-8en
dc.identifier.eissn1572-817X
dc.identifier.endpage23en
dc.identifier.issn0306-8919
dc.identifier.issued9en
dc.identifier.journaltitleOptical and Quantum Electronicsen
dc.identifier.startpage1en
dc.identifier.urihttps://hdl.handle.net/10468/9020
dc.identifier.volume51en
dc.language.isoenen
dc.publisherSpringer Nature Switzerland AGen
dc.relation.projectinfo:eu-repo/grantAgreement/SFI/SFI Investigator Programme/15/IA/3082/IE/Multiscale Simulation and Analysis of emerging Group IV and III-V Semiconductor Materials and Devices/en
dc.relation.projectinfo:eu-repo/grantAgreement/SFI/SFI Investigator Programme/14/IA/2513/IE/Silicon Compatible, Direct Band-Gap Nanowire Materials For Beyond-CMOS Devices/en
dc.relation.projectinfo:eu-repo/grantAgreement/SFI/SFI Starting Investigator Research Grant (SIRG)/13/SIRG/2210/IE/Shaping the electronic and optical properties of non- and semi-polar nitride-based semiconductor nanostructures/en
dc.relation.urihttps://link.springer.com/journal/11082/topicalCollection/AC_9b884ebf2958f06cb3bcc6ef01bec32a
dc.rights© 2019, Springer Science+Business Media, LLC, part of Springer Nature. This is a post-peer-review, pre-copyedit version of an article published in Optical and Quantum Electronics. The final authenticated version is available online at: https://doi.org/10.1007/s11082-019-1992-8en
dc.subjectGroup-IV semiconductorsen
dc.subjectElectronic structureen
dc.subjectDensity functional theoryen
dc.subjectGeSn alloysen
dc.subjectTight bindingen
dc.titleComparison of first principles and semi-empirical models of the structural and electronic properties of Ge1−xSnx alloysen
dc.typeArticle (peer-reviewed)en
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