First-Principles Study of Electronic Structure of Type I Hybrid Carbon–Silicon Clathrates

Kwai S. Chan, Xihong Peng

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

A new class of type I hybrid carbon–silicon clathrates has been designed using computational methods by substituting some of the Si atoms in the silicon clathrate framework with carbon atoms. In this work, the electronic structure of hybrid carbon–silicon clathrates with and without alkaline or alkaline-earth metal guest atoms has been computed within the density functional theory framework. The theoretical calculations indicate that a small number of carbon substitutions in the Si46 framework slightly reduces the density of states (DOS) near the band edge and narrows the bandgap of carbon–silicon clathrates. Weak hybridization of the conduction band occurs when alkaline metal (Li, Na, K) atoms are inserted into the structure, while strong hybridization of the conduction band occurs when alkaline-earth metal (Mg, Ca, Ba) atoms are inserted into the hybrid structure. Empty CySi46−y clathrates within the composition range of 2 ≤ y ≤ 15 can be tuned to exhibit indirect bandgaps of 1.5 eV or less, and may be considered as potential electronic materials.

Original languageEnglish (US)
Pages (from-to)1-10
Number of pages10
JournalJournal of Electronic Materials
DOIs
StateAccepted/In press - May 23 2016

Keywords

  • bandgap
  • Carbon–silicon clathrates
  • electronic structure
  • first-principles computations

ASJC Scopus subject areas

  • Electrical and Electronic Engineering
  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Materials Chemistry

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