dc.contributor.author | Pavloudis, T. | en |
dc.contributor.author | Zervos, Matthew | en |
dc.contributor.author | Komninou, P. | en |
dc.contributor.author | Kioseoglou, J. | en |
dc.creator | Pavloudis, T. | en |
dc.creator | Zervos, Matthew | en |
dc.creator | Komninou, P. | en |
dc.creator | Kioseoglou, J. | en |
dc.date.accessioned | 2019-05-06T12:24:19Z | |
dc.date.available | 2019-05-06T12:24:19Z | |
dc.date.issued | 2016 | |
dc.identifier.uri | http://gnosis.library.ucy.ac.cy/handle/7/48710 | |
dc.description.abstract | We carry out ab initio electronic structure calculations of (SixSn1 − x)3N4 using density functional theory with projector augmented-wave potentials under the generalized gradient approximation. We find that the energetically favorable structure of Sn3N4 is the face-centered cubic spinel structure, followed by the hexagonal structure which has energy band gaps of 1.85 eV and 1.44 eV respectively. The (SixSn1 − x)3N4 ternary compound can exhibit both cubic and hexagonal crystal structures over the full range of x. However, the cubic structure is found to be energetically favorable for x < 0.3 above which the hexagonal structure of (SixSn1 − x)3N4 dominates. The energy band gap can be tuned continuously from 1.44 eV up to 5.8 eV in the case of the hexagonal crystal structure of (SixSn1 − x)3N4 and from 1.85 eV to 4.82 eV in the case of cubic (SixSn1 − x)3N4. Nevertheless the energy gap of (SixSn1 − x)3N4 is direct only for x < 0.3 when it is cubic and for x < 0.5 when hexagonal. © 2015 Elsevier B.V. | en |
dc.language.iso | eng | en |
dc.source | Thin Solid Films | en |
dc.subject | Calculations | en |
dc.subject | Energy gap | en |
dc.subject | Crystal structure | en |
dc.subject | Nitrides | en |
dc.subject | Silicon | en |
dc.subject | Electronic structure | en |
dc.subject | Band structure | en |
dc.subject | Tin | en |
dc.subject | Hexagonal structures | en |
dc.subject | [Si<sub>x</sub>Sn<sub>(1-x)</sub>]<sub>3</sub>N<sub>4</sub> | en |
dc.subject | [SixSn(1 − x)]3N4 | en |
dc.subject | Ab-initio electronic structure calculations | en |
dc.subject | Density functional theory | en |
dc.subject | Face-centered cubic spinel structures | en |
dc.subject | Generalized gradient approximations | en |
dc.subject | Hexagonal crystal structure | en |
dc.subject | Projector augmented waves | en |
dc.subject | Structure prediction | en |
dc.subject | Tin(IV) nitride | en |
dc.title | Ab-initio electronic structure calculations and properties of [SixSn1 − x]3N4 ternary nitrides | en |
dc.type | info:eu-repo/semantics/article | |
dc.identifier.doi | 10.1016/j.tsf.2015.09.072 | |
dc.description.volume | 613 | |
dc.description.startingpage | 43 | |
dc.description.endingpage | 47 | |
dc.author.faculty | Πολυτεχνική Σχολή / Faculty of Engineering | |
dc.author.department | Τμήμα Μηχανικών Μηχανολογίας και Κατασκευαστικής / Department of Mechanical and Manufacturing Engineering | |
dc.type.uhtype | Article | en |
dc.contributor.orcid | Zervos, Matthew [0000-0002-6321-233X] | |
dc.description.totalnumpages | 43-47 | |
dc.gnosis.orcid | 0000-0002-6321-233X | |