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Issue 13, 2017
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A new cubic prototype structure in the IV–VI monochalcogenide system: a DFT study

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Abstract

A new cubic binary phase was recently discovered in the IV–VI monochalcogenides: tin monosulfide and tin monose-lenide. Here, we explored the possible materials design space for this phase across groups IV–VI. The structure and properties of this new phase, the π phase, including mechanical and thermodynamic stability and band gap width, were studied using density functional theory across the monochalcogenide systems of groups IV–VI. The structure of the new π phase was interpreted in terms of a distorted rock-salt structure, and the bonding between the 64 atoms of the unit cell was elucidated. It was found that the π phase is mechanically stable in germanium sulfide and germanium selenide and unstable in the tellurides. The energy differences between the π phase and the stable orthorhombic structures were very small, suggesting that the π phase could be thermodynamically accessible in monochalcogenide nanoparticles. The band gaps of the new phase were found to range from 1.0–1.4 eV, which may be attractive for a variety of photovoltaic and photosensing applications, in particular for GeS, which uniquely has a direct band gap in the π phase.

Graphical abstract: A new cubic prototype structure in the IV–VI monochalcogenide system: a DFT study

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Publication details

The article was received on 07 Jan 2017, accepted on 02 Mar 2017 and first published on 06 Mar 2017


Article type: Paper
DOI: 10.1039/C7CE00038C
Citation: CrystEngComm, 2017,19, 1751-1761
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    A new cubic prototype structure in the IV–VI monochalcogenide system: a DFT study

    E. Segev, U. Argaman, R. E. Abutbul, Y. Golan and G. Makov, CrystEngComm, 2017, 19, 1751
    DOI: 10.1039/C7CE00038C

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