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Possible structures of nonstoichiometric tin oxide: The composition Sn 2O3

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Details

Original languageEnglish
Pages (from-to)33-41
Number of pages9
JournalModelling and Simulation in Materials Science and Engineering
Volume12
Issue number1
DOIs
Publication statusPublished - Jan 2004
Externally publishedYes
Publication typeA1 Journal article-refereed

Abstract

Structural aspects of crystalline tin oxide and its interfaces with composition Sn2O3 are considered computationally based on first principles density functional calculations. The possibility of formation of different nonstoichiometric tin oxide crystals and SnO2/SnO interfaces is shown. The lowest total energy per Sn2O3 unit was evaluated for a layered Sn2O3 crystal, where oxygen vacancies are arranged into the (101) plane in a rutile structure system. Interface structures with orientations SnO2(101)/SnO(001) and SnO2(100)/SnO(100), corresponding to composition Sn2O 3 are only slightly less stable. Their estimated interface energies are 0.15 J m-2 and 0.8 J m-2, respectively. All geometries have components similar to well-known rutile structure SnO 2 and litharge structure SnO geometries. Most stable Sn 2O3 crystals include SnO6 octahedra similar to those found in rutile structure SnO2.