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Possible boron-rich amorphous silicon borides from ab initio simulations

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Abstract

Context

By means of ab initio molecular dynamics simulations, possible boron-rich amorphous silicon borides (BnSi1−n, 0.5 ≤ n ≤ 0.95) are generated and their microstructure, electrical properties and mechanical characters are scrutinized in details. As expected, the mean coordination number of each species increases progressively and more closed packed structures form with increasing B concentration. In all amorphous models, pentagonal pyramid-like configurations are observed and some of which lead to the development of B12 and B11Si icosahedrons. It should be noted that the B11Si icosahedron does not form in any crystalline silicon borides. Due to the affinity of B atoms to form cage-like clusters, phase separations (Si:B) are perceived in the most models. All simulated amorphous configurations are a semiconducting material on the basis of GGA+U calculations. The bulk modulus of the computer-generated amorphous compounds is in the range of 90 GPa to 182 GPa. As predictable, the Vickers hardness increases with increasing B content and reaches values of 25-33 GPa at 95% B concentration. Due to their electrical and mechanical properties, these materials might offer some practical applications in semiconductor technologies.

Method

The density functional theory (DFT) based ab initio molecular dynamics (AIMD) simulations were used to generate B-rich amorphous configurations.

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The raw/processed data required to reproduce these findings cannot be shared at this time as the data also forms a part of an ongoing study.

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Acknowledgements

The authors are thankful to the Scientific and Technological Research Council of Turkey (TÜBİTAK) under MAG award 117M372. AÖK acknowledges partial financial support from YÖK 100/2000 and TÜBİTAK BİDEB 2211-C programs. We acknowledge the computing time provided by the TÜBİTAK High Performance and Grid Computing Center (TRUBA resources).

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  1. Nanotechnology Engineering and Materials Science and Mechanical Engineering Program, Abdullah Gül University, Kayseri, Turkey

    Ayşegül Özlem Çetin Karacaoğlan & Murat Durandurdu

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  1. Ayşegül Özlem Çetin Karacaoğlan
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  2. Murat Durandurdu
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Contributions

Ayşegül Özlem Çetin Karacaoğlan: investigation, validation, formal analysis, data curation, writing—original draft, and visualization. Murat Durandurdu: conceptualization, methodology, resources, supervision, funding acquisition, and writing—review and editing.

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Correspondence to Murat Durandurdu.

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Karacaoğlan, A.Ö.Ç., Durandurdu, M. Possible boron-rich amorphous silicon borides from ab initio simulations. J Mol Model 29, 92 (2023). https://doi.org/10.1007/s00894-023-05491-x

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