Theory of metastable group-IV alloys formed from CVD precursors

Peihong Zhang, Vincent H. Crespi, Eric Chang, Steven G. Louie, Marvin L. Cohen

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Abstract

Using chemical-vapor deposition (CVD) precursors, group-IV compounds such as Si4C and Ge4C, which incorporate 20 at. % carbon, have been synthesized. Here we present systematic ab initio studies of the electronic and structural properties of group-IV compounds formed from CVD precursors. We also propose a class of precursor molecules for materials containing 25 at. % carbon. These compounds are energetically comparable to already synthesized materials (e.g., Ge4C) and are semimetallic within the local-density approximation. In addition, we give information for two previously proposed group-IV compounds, Si2Sn2C and Ge3SnC, which are direct-gap semiconductors and match the lattice of silicon to within 1%.

Original languageEnglish (US)
Article number235201
Pages (from-to)2352011-23520110
Number of pages21168100
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume64
Issue number23
StatePublished - Dec 15 2001

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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    Zhang, P., Crespi, V. H., Chang, E., Louie, S. G., & Cohen, M. L. (2001). Theory of metastable group-IV alloys formed from CVD precursors. Physical Review B - Condensed Matter and Materials Physics, 64(23), 2352011-23520110. [235201].