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Issue 30, 2018
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Surface energies and nanocrystal stability in the orthorhombic and π-phases of tin and germanium monochalcogenides

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Abstract

A new nanocrystalline cubic binary π-phase was recently discovered in the tin and germanium monosulfide and monoselenide systems. The structure and surface energies of the (100) and (010) surfaces of the orthorhombic phase and the (100) and (111) surfaces of the π phase were studied using density functional theory across several monochalcogenide systems. The thin film electronic band structures were calculated, demonstrating band gaps of ∼1 eV which are slightly lower than in the bulk. Surface states were found to form for the π phase but not for the orthorhombic phase surfaces. Additionally, the surface atomic structure and the chemical bonding in the vicinity of the surface were analyzed. It was found that the orthorhombic phase is stabilized as (010) platelets as observed experimentally, whereas the π phase cannot be stabilized without additional surface modifications.

Graphical abstract: Surface energies and nanocrystal stability in the orthorhombic and π-phases of tin and germanium monochalcogenides

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Publication details

The article was received on 02 May 2018, accepted on 15 Jun 2018 and first published on 18 Jun 2018


Article type: Paper
DOI: 10.1039/C8CE00710A
Citation: CrystEngComm, 2018,20, 4237-4248
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    Surface energies and nanocrystal stability in the orthorhombic and π-phases of tin and germanium monochalcogenides

    E. Segev, R. E. Abutbul, U. Argaman, Y. Golan and G. Makov, CrystEngComm, 2018, 20, 4237
    DOI: 10.1039/C8CE00710A

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