t‐Si64 - A Novel Silicon Allotrope
At a Glance
Section titled “At a Glance”| Metadata | Details |
|---|---|
| Publication Date | 2018-11-06 |
| Journal | ChemPhysChem |
| Authors | Qingyang Fan, Rui Niu, Wenzhu Zhang, Wei Zhang, Yingchun Ding |
| Institutions | Chengdu University of Information Technology, Xi’an University of Architecture and Technology |
| Citations | 57 |
Abstract
Section titled “Abstract”Abstract Utilizing first principle calculations, a novel Si 64 silicon allotrope in the I 4 1 / amd space group with tetragonal symmetry (denoted as t ‐Si 64 below) is proposed in this work. In addition, also its structural, anisotropic mechanical, and electronic properties along with its minimum thermal conductivity κ min were predicted. The mechanical and thermodynamic stability of t ‐Si 64 were evaluated by means of elastic constants and phonon spectra. The electronic band structure indicates that t ‐Si 64 is an indirect band gap semiconductor with a band gap: 0.67 eV (primitive cell) compared to a direct band gap of 0.70 eV with respect to a conventional cell. The minimum thermal conductivity of t ‐Si 64 (0.74 W cm −1 K −1 ) is much smaller than that of diamond silicon (1.13 W cm −1 K −1 ). Therefore, Si−Ge alloys in the I 4 1 / amd space group are potential thermoelectric materials.