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Phase stability of two-dimensional monolayer As1-xPx solid solutions revealed by a first-principles cluster expansion
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Chulalongkorn Univ, Thailand; Natl Univ Singapore, Singapore; Natl Univ Singapore, Singapore; Thailand Ctr Excellence Phys, Thailand.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: PHYSICAL REVIEW MATERIALS, ISSN 2475-9953, Vol. 3, no 5, article id 054005Article in journal (Refereed) Published
Abstract [en]

The phase stability of two-dimensional monolayer As1-xPx solid solutions, exhibiting the puckered (alpha phase) and buckled (beta phase) structures are investigated using a first-principles cluster-expansion method. Canonical Monte Carlo simulations, together with harmonic approximation, are performed to capture the influences of thermally induced configurational disorder and lattice vibrations on the phase stability of monolayer As1-xPx. We first demonstrate that, as the temperature approaches 0 K, the monolayer As1-xPx displays a tendency toward phase separation into its constituent elemental phases, and thus no stable ordered structures of As1-xPx, both alpha and beta phases, are predicted to be thermodynamically stable. We further reveal with the inclusion of the lattice vibrational contributions that beta-As1-xPx is thermodynamically favored over alpha-As1-xPx, across the entire composition range even at 0 K and increasingly so at higher temperature, and a continuous series of disordered solid solution of beta-As1-xPx, where 0 amp;lt;= x amp;lt;= 1, is predicted at the temperature above 550 K. These findings not only indicate that the ordered structures of monolayer alpha-As1-xPx, and beta-As1-xPx, frequently studied in the literature, may not exist in nature, but also presumably suggest that monolayer alpha-As1-xPx is metastable with respect to monolayer beta-As1-xPx.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2019. Vol. 3, no 5, article id 054005
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-158567DOI: 10.1103/PhysRevMaterials.3.054005ISI: 000470902100002OAI: oai:DiVA.org:liu-158567DiVA, id: diva2:1334874
Note

Funding Agencies|Swedish Research Council (VR) [2014-6336]; Marie Sklodowska Curie Actions, Cofund, Project [INCA 600398]; Swedish Foundation for Strategic Research (SSF) through the Future Research Leaders 6 programme; 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: 2019-07-03 Created: 2019-07-03 Last updated: 2019-07-03

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Alling, Björn

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