Ultrafast palladium diffusion in germanium

Handle URI:
http://hdl.handle.net/10754/563942
Title:
Ultrafast palladium diffusion in germanium
Authors:
Tahini, Hassan Ali ( 0000-0001-5454-0983 ) ; Chroneos, Alexander I.; Middleburgh, Simon C.; Schwingenschlögl, Udo ( 0000-0003-4179-7231 ) ; Grimes, Robin W.
Abstract:
The slow transport of dopants through crystal lattices has hindered the development of novel devices. Typically atoms are contained within deep potential energy wells which necessitates multiple attempts to hop between minimum energy positions. This is because the bonds that constrain atoms are strongest at the minimum positions. As they hop between sites the bonds must be broken, only to re-form as the atoms slide into adjacent minima. Here we demonstrate that the Pd atoms introduced into the Ge lattice behave differently. They retain bonds as the atoms shift across so that at the energy maximum between sites Pd still exhibits strong bonding characteristics. This reduces the energy maximum to almost nothing (a migration energy of only 0.03 eV) and means that the transport of Pd through the Ge lattice is ultrafast. We scrutinize the bonding characteristics at the atomic level using quantum mechanical simulation tools and demonstrate why Pd behaves so differently to other metals we investigated (i.e. Li, Cu, Ag, Pt and Au). Consequently, this fundamental understanding can be extended to systems where extremely rapid diffusion is desired, such as radiation sensors, batteries and solid oxide fuel cells.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)
Publisher:
Royal Society of Chemistry (RSC)
Journal:
J. Mater. Chem. A
Issue Date:
2015
DOI:
10.1039/c4ta06210h
Type:
Article
ISSN:
20507488
Sponsors:
Research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST). Computational time was provided by the Shaheen supercomputer and Research Computing resources at KAUST and the High Performance Computing (HPC) facility of Imperial College London.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorTahini, Hassan Alien
dc.contributor.authorChroneos, Alexander I.en
dc.contributor.authorMiddleburgh, Simon C.en
dc.contributor.authorSchwingenschlögl, Udoen
dc.contributor.authorGrimes, Robin W.en
dc.date.accessioned2015-08-03T12:20:20Zen
dc.date.available2015-08-03T12:20:20Zen
dc.date.issued2015en
dc.identifier.issn20507488en
dc.identifier.doi10.1039/c4ta06210hen
dc.identifier.urihttp://hdl.handle.net/10754/563942en
dc.description.abstractThe slow transport of dopants through crystal lattices has hindered the development of novel devices. Typically atoms are contained within deep potential energy wells which necessitates multiple attempts to hop between minimum energy positions. This is because the bonds that constrain atoms are strongest at the minimum positions. As they hop between sites the bonds must be broken, only to re-form as the atoms slide into adjacent minima. Here we demonstrate that the Pd atoms introduced into the Ge lattice behave differently. They retain bonds as the atoms shift across so that at the energy maximum between sites Pd still exhibits strong bonding characteristics. This reduces the energy maximum to almost nothing (a migration energy of only 0.03 eV) and means that the transport of Pd through the Ge lattice is ultrafast. We scrutinize the bonding characteristics at the atomic level using quantum mechanical simulation tools and demonstrate why Pd behaves so differently to other metals we investigated (i.e. Li, Cu, Ag, Pt and Au). Consequently, this fundamental understanding can be extended to systems where extremely rapid diffusion is desired, such as radiation sensors, batteries and solid oxide fuel cells.en
dc.description.sponsorshipResearch reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST). Computational time was provided by the Shaheen supercomputer and Research Computing resources at KAUST and the High Performance Computing (HPC) facility of Imperial College London.en
dc.publisherRoyal Society of Chemistry (RSC)en
dc.titleUltrafast palladium diffusion in germaniumen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalJ. Mater. Chem. Aen
dc.contributor.institutionDepartment of Materials, Imperial CollegeLondon, United Kingdomen
dc.contributor.institutionFaculty of Engineering and Computing, Coventry University, Priory StreetCoventry, United Kingdomen
dc.contributor.institutionIME, Australian Nuclear Science and Technology OrganisationLucas Heights, NSW, Australiaen
kaust.authorTahini, Hassan Alien
kaust.authorSchwingenschlögl, Udoen
All Items in KAUST are protected by copyright, with all rights reserved, unless otherwise indicated.