Metastable C-centered orthorhombic Si8 and Ge8

J Phys Condens Matter. 2012 Oct 10;24(40):405803. doi: 10.1088/0953-8984/24/40/405803. Epub 2012 Sep 18.

Abstract

A theoretical prediction on the structural stabilities, mechanical properties, and electronic properties of the C-centered orthorhombic (Cco) Si(8) and Ge(8) is presented, inspired by a recently proposed carbon allotrope structure, Cco-C(8). Energetically comparable with previously known metastable phases, Cco-Si(8) and Cco-Ge(8) may be obtained by decompressing the high-pressure β-Sn phases, or by compressing the corresponding nanotubes. The calculated bulk moduli of Cco-Si(8) and Cco-Ge(8) are close to those of the diamond phases. Further study of the electronic properties reveals that the band gaps of Cco-Si(8) and Cco-Ge(8) are tunable with variations in lattice parameters.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computer Simulation
  • Elastic Modulus
  • Electric Conductivity
  • Germanium / chemistry*
  • Hardness
  • Models, Chemical*
  • Models, Molecular*
  • Silicon / chemistry*

Substances

  • Germanium
  • Silicon