Single-monolayer SiNx embedded in TiN: A first-principles study
2010 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 81, no 21, 212102- p.Article in journal (Refereed) Published
The dynamical and thermodynamic stability of a single monolayer of SiNx sandwiched isostructurally between B1-TiN(001) and (111) oriented slabs are investigated by means of density functional theory. Possible dynamical stabilization of the (001) interface, by distortion of the Si-N bonds, is considered and found to almost, but not completely, remove the phonon instabilities. The (111) interface on the other hand is found to be dynamically stable. We furthermore relax the stoichiometry degree of freedom by allowing for Si vacancies in the lattice and show that the ideal 1:1 SiN stoichiometry in both interfaces are thermodynamically unstable with respect to Si vacancy formation regardless if the system is grown under nitrogen-rich or nitrogen-poor conditions, and therefore ruling out its relevance for performance of real materials.
Place, publisher, year, edition, pages
American Physical Society , 2010. Vol. 81, no 21, 212102- p.
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-58256DOI: 10.1103/PhysRevB.81.212102ISI: 000279381800001OAI: oai:DiVA.org:liu-58256DiVA: diva2:337972
Tobias Marten, Eyvas Isaev, Björn Alling, Lars Hultman and Igor Abrikosov, Single-monolayer SiNx embedded in TiN: A first-principles study, 2010, Physical Review B. Condensed Matter and Materials Physics, (81), 21, 212102.
Copyright: American Physical Society