Impact of disorder on the optoelectronic properties of GaNyAs1−x−yBix  alloys and heterostructures

Usman, Muhammad; Broderick, Christopher A.; O'Reilly, Eoin P.

Impact of disorder on the optoelectronic properties of GaNyAs1−x−yBix alloys and heterostructures

dc.contributor.author	Usman, Muhammad
dc.contributor.author	Broderick, Christopher A.
dc.contributor.author	O'Reilly, Eoin P.
dc.contributor.funder	Seventh Framework Programme	en
dc.contributor.funder	Science Foundation Ireland	en
dc.contributor.funder	Engineering and Physical Sciences Research Council	en
dc.date.accessioned	2019-01-15T12:32:04Z
dc.date.available	2019-01-15T12:32:04Z
dc.date.issued	2018-10-09
dc.date.updated	2019-01-15T09:59:29Z
dc.description.abstract	We perform a systematic theoretical analysis of the nature and importance of alloy disorder effects on the electronic and optical properties of GaNyAs1−x−yBix alloys and quantum wells (QWs), using large-scale atomistic supercell electronic structure calculations based on the tight-binding method. Using ordered alloy supercell calculations, we also derive and parametrize an extended-basis 14-band k⋅p Hamiltonian for GaNyAs1−x−yBix. Comparison of the results of these models highlights the role played by short-range alloy disorder—associated with substitutional nitrogen (N) and bismuth (Bi) incorporation—in determining the details of the electronic and optical properties. Systematic analysis of large alloy supercells reveals that the respective impacts of N and Bi on the band structure remain largely independent, a robust conclusion that we find to be valid even in the presence of significant alloy disorder where N and Bi atoms share common Ga nearest neighbors. Our calculations reveal that N- (Bi-)related alloy disorder strongly influences the conduction- (valence-)band edge states, leading in QWs to strong carrier localization, as well as inhomogeneous broadening and modification of the conventional selection rules for optical transitions. Our analysis provides detailed insight into key properties and trends in this unusual material system, and enables quantitative evaluation of the potential of GaNyAs1−x−yBix alloys for applications in photonic and photovoltaic devices.	en
dc.description.sponsorship	Engineering and Physical Sciences Research Council (Project No. EP/K029665/1).	en
dc.description.status	Peer reviewed	en
dc.description.version	Published Version	en
dc.format.mimetype	application/pdf	en
dc.identifier.articleid	044024
dc.identifier.citation	Usman, M., Broderick, C. A. and O'Reilly, E. P. (2018) 'Impact of disorder on the optoelectronic properties of GaNyAs1−x−yBix alloys and heterostructures', Physical Review Applied, 10(4), 44024 (17pp). doi:10.1103/PhysRevApplied.10.044024	en
dc.identifier.doi	10.1103/PhysRevApplied.10.044024
dc.identifier.endpage	17	en
dc.identifier.issn	2331-7019
dc.identifier.issued	4	en
dc.identifier.journaltitle	Physical Review Applied	en
dc.identifier.startpage	1	en
dc.identifier.uri	https://hdl.handle.net/10468/7297
dc.identifier.volume	10	en
dc.language.iso	en	en
dc.publisher	American Physical Society	en
dc.relation.project	info:eu-repo/grantAgreement/EC/FP7::SP1::ICT/257974/EU/BIsmide And Nitride Components for High temperature Operation/BIANCHO	en
dc.relation.project	info: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.uri	https://link.aps.org/doi/10.1103/PhysRevApplied.10.044024
dc.rights	© 2018 American Physical Society. All rights reserved.	en
dc.subject	Electronic structure	en
dc.subject	Optoelectronics	en
dc.subject	Photonics	en
dc.subject	Physical Systems	en
dc.subject	Doped semiconductors	en
dc.subject	III-V semiconductors	en
dc.subject	Photovoltaic absorbers	en
dc.subject	Quantum wells	en
dc.subject	Techniques	en
dc.subject	Tight-binding model	en
dc.title	Impact of disorder on the optoelectronic properties of GaNyAs1−x−yBix alloys and heterostructures	en
dc.type	Article (peer-reviewed)	en