Exceptional Radiation Absorption in a Pentagon-Based Si Allotrope

Alejandro Lopez-Bezanilla*, Peter B. Littlewood

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

Excellent photovoltaic performance is predicted in a pentagonal covalent network of Si in a hollow structure exhibiting both thermal and dynamical stability. Consisting of a combination of sp2 and sp3 hybridized Si atomic orbitals, the GW0 computed band structure shows an indirect band gap near the zone edge and also a manifold of directly absorbing transitions at frequencies in the window of visible light, in distinction with conventional Si. Hydrogenation of a single sp2 site is predicted to lead to a robust local magnetic moment. We find a low formation energy at low pressure that is compatible with other experimentally known phases, suggesting that a stable phase might be obtained.

Original languageEnglish
Pages (from-to)4287-4291
Number of pages5
JournalNano Letters
Volume21
Issue number10
DOIs
Publication statusPublished - 11 May 2021

Keywords

  • DFT
  • doping
  • GW0
  • magnetic moment
  • radiation absorption
  • silicon

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