Journal
2D MATERIALS
Volume 5, Issue 3, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/2053-1583/aab9ea
Keywords
2D silicon; electronic properties; silicene; crystal-structure prediction
Categories
Funding
- DFG [TRR 227]
- Leibniz Supercomputing Centre [p1841a, pr62ja]
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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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