Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction

Lin Sun, Miguel A. L. Marques and Silvana Botti ()
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Lin Sun: Friedrich-Schiller-Universität Jena
Miguel A. L. Marques: Martin-Luther-Universität Halle-Wittenberg
Silvana Botti: Friedrich-Schiller-Universität Jena

Nature Communications, 2021, vol. 12, issue 1, 1-10

Abstract: Abstract A major issue that prevents a full understanding of heterogeneous materials is the lack of systematic first-principles methods to consistently predict energetics and electronic properties of reconstructed interfaces. In this work we address this problem with an efficient and accurate computational scheme. We extend the minima-hopping method implementing constraints crafted for two-dimensional atomic relaxation and enabling variations of the atomic density close to the interface. A combination of density-functional and accurate density-functional tight-binding calculations supply energy and forces to structure prediction. We demonstrate the power of this method by applying it to extract structure-property relations for a large and varied family of symmetric and asymmetric tilt boundaries in polycrystalline silicon. We find a rich polymorphism in the interface reconstructions, with recurring bonding patterns that we classify in increasing energetic order. Finally, a clear relation between bonding patterns and electrically active grain boundary states is unveiled and discussed.

Date: 2021
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DOI: 10.1038/s41467-020-20855-0

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