Novel metastable metallic and semiconducting germaniums

Sci Rep. 2013:3:1466. doi: 10.1038/srep01466.

Abstract

Group-IVa elements silicon and germanium are known for their semiconducting properties at room temperature, which are technologically critical. Metallicity and superconductivity are found at higher pressures only, Ge β-tin (tI4) being the first high-pressure metallic phase in the phase diagram. However, recent experiments suggest that metallicity in germanium is compatible with room conditions, calling for a rethinking of our understanding of its phase diagram. Missing structures can efficiently be identified based on structure prediction methods. By means of ab initio metadynamics runs we explored the lower-pressure region of the phase diagram of germanium. A monoclinic germanium phase (mC16) with four-membered rings, less dense than diamond and compressible into β-tin phase (tI4) was found. Tetragonal bct-5 appeared between diamond and tI4. mC16 is a narrow-gap semiconductor, while bct-5 is metallic and potentially still superconducting in the very low pressure range. This finding may help resolving outstanding experimental issues.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computer Simulation
  • Diamond / chemistry
  • Electric Conductivity*
  • Germanium / chemistry*
  • Metals / chemistry*
  • Models, Chemical
  • Models, Molecular
  • Pressure
  • Semiconductors*
  • Silicon / chemistry
  • Temperature
  • Thermodynamics
  • Tin / chemistry

Substances

  • Metals
  • Germanium
  • Tin
  • Diamond
  • Silicon