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Phase stability of three-dimensional bulk and two-dimensional monolayer As1-xSbx solid solutions from first principles
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Natl Univ Singapore, Singapore.ORCID iD: 0000-0002-6059-6833
Natl Univ Singapore, Singapore.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
2019 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 31, no 24, article id 245702Article in journal (Refereed) Published
Abstract [en]

The mixing thermodynamics of both three-dimensional bulk and two-dimensional monolayered alloys of As1-xSbx as a function of alloy composition and temperature are explored using a first-principles cluster-expansion method, combined with canonical Monte-Carlo simulations. We observe that, for the bulk phase, As1-xSbx alloy can exhibit not only chemical ordering of As and Sb atoms at x = 0.5 to form an ordered compound of AsSb stable upon annealing up to T approximate to 475 K, but also a miscibility gap at 475 K less than or similar to T less than or similar to 550 K in which two disordered solid solutions of As1-xSbx of different alloy compositions thermodynamically coexist. At T amp;gt; 550 K, a single-phase solid solution of bulk As1-xSbx is predicted to be stable across the entire composition range. These results clearly explain the existing uncertainties in the alloying behavior of bulk As1-xSbx alloy, as previously reported in the literature, and also found to be in qualitative and quantitative agreement with the experimental observations. Interestingly, the alloying behavior of As1-xSbx is considerably altered, as the dimensionality of the material reduces from the three-dimensional bulk state to the two-dimensional monolayered state-for example, a single-phase solid solution of monolayer As1-xSbx is predicted to be stable over the whole composition range at T amp;gt; 250 K. This distinctly highlights an influence of the reduced dimensionality on the alloying behavior of As1-xSbx.

Place, publisher, year, edition, pages
IOP PUBLISHING LTD , 2019. Vol. 31, no 24, article id 245702
Keywords [en]
bulk/multilayer As1-xSbx; monolayer As1-xSbx; phase diagram; mixing thermodyanmics; first-principles approach; cluster-expansion formalism; density functional theory
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-156548DOI: 10.1088/1361-648X/ab0fd2ISI: 000463199400002PubMedID: 30870814OAI: oai:DiVA.org:liu-156548DiVA, id: diva2:1315885
Note

Funding Agencies|Swedish Research Council (VR) [2014-6336]; Marie Sklodowska Curie Actions, Cofund [INCA 600398]; Swedish Foundation for Strategic Research (SSF); Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009-00971]; Kungl. Ingenjorsvetenskapsakademiens Hans Werthen-Fond

Available from: 2019-05-15 Created: 2019-05-15 Last updated: 2019-08-13

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