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The ground state of two-dimensional silicon

P. Borlido, C. Rödl, M. Marques, S. Botti

2D Materials, 5, 035010, (2018)

DOI: 10.1088/2053-1583/aab9ea

Download: BibTEX

We perform ab initio structure-prediction calculations of the low-energy crystal structures of two-dimensional silicon. Besides the well-known silicene and a few other allotropes proposed earlier in the literature, we discover a wealth of new phases with interesting properties. In particular, we find that the ground state of two-dimensional silicon is an unreported structure formed by a honeycomb lattice with dumbbell atoms arranged in a zigzag pattern. This material, that we call zigzag dumbbell silicene, is 218 meV/atom more stable than silicene and displays a quasi-direct band gap of around 1.11 eV, with a very dispersive electron band. These properties should make it easier to synthesize than silicene and interesting for a wealth of opto-electronic applications.

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{"type":"article", "name":"p.borlido20187", "author":"P. Borlido and C. Rödl and M. Marques and S. Botti", "title":"The ground state of twodimensional silicon", "journal":"2D Materials", "volume":"5", "OPTnumber":"3", "OPTmonth":"7", "year":"2018", "OPTpages":"035010", "OPTnote":"", "OPTkey":"", "DOI":"10.1088/2053-1583/aab9ea"}
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