Structural Principles of Semiconducting Group 14 Clathrate Frameworks

Research output: Contribution to journalArticleScientificpeer-review

Researchers

Research units

  • University of Eastern Finland
  • Technische Universität München

Abstract

We have performed a comprehensive theoretical investigation of the structural principles of semiconducting clathrate frameworks composed of the Group 14 elements carbon, silicon, germanium, and tin. We have investigated the basic clathrate frameworks, together with their polytypes, intergrowth clathrate frameworks, and extended frameworks based on larger icosahedral building blocks. Quantum chemical calculations with the PBEO hybrid density functional method provided a clear overview of the structural trends and electronic properties among the various clathrate frameworks. In agreement with previous experimental and theoretical studies, the clathrate II framework proved to be the energetically most favorable, but novel hexagonal polytypes of clathrate II also proved to be energetically very favorable. In the case of silicon, several of the studied clathrate frameworks possess direct and wide band gaps. The band structure diagrams and simulated powder X-ray patterns of the studied frameworks are provided and systematic preliminary evaluation of guest-occupied frameworks is conducted to shed light on the characteristics of novel, experimentally feasible clathrate compositions.

Details

Original languageEnglish
Pages (from-to)1733-1742
Number of pages10
JournalInorganic Chemistry
Volume50
Issue number5
Publication statusPublished - 7 Mar 2011
MoE publication typeA1 Journal article-refereed

    Research areas

  • BASIS-SETS, PHASE-STABILITY, MAIN-GROUP, AB-INITIO, BAND-GAP, CRYSTAL, GERMANIUM, SILICON, GE, SI

ID: 6677482