A family of low-energy low-density silicon allotropes built from the diamond structure
Institut P′, CNRS UPR 3346, Université de Poitiers, SP2MI - BP 30179, Boulevard Marie et Pierre Curie, 86962 Futuroscope Chasseneuil Cedex, France
Received: 16 October 2013
Accepted: 6 December 2013
First-principles calculations have been performed to investigate structural and energetics properties of a family of silicon allotropes, built from the cubic diamond structure. These phase are characterized by a lower density compared to silicon diamond, and low relative energies ranging from 0.067 eV/at. to 0.089 eV/at. only. One of its member, the phase, is shown to become more stable than the diamond structure for hydrostatic tensile pressure of 7.5 GPa. Its low density and the presence of 8-fold rings in the structure also suggest that it might have potential use as a lithium container.
PACS: 64.60.My – Metastable phases / 61.50.Ks – Crystallographic aspects of phase transformations; pressure effects / 71.20.Mq – Elemental semiconductors
© EPLA, 2013