Nonisovalent Si-III-V and Si-II-VI Alloys: Covalent, Ionic, and Mixed Phases

Pauls Stradins, Joongoo Kang, Ji-Sang Park, Su-Huai Wei

Research output: Contribution to journalArticlepeer-review

3 Scopus Citations


Nonequilibrium growth of Si-III-V or Si-II-VI alloys is a promising approach to obtaining optically more active Si-based materials. We propose a new class of nonisovalent Si2AlP (or Si2ZnS) alloys in which the Al-P (or Zn-S) atomic chains are as densely packed as possible in the host Si matrix. As a hybrid of the lattice-matched parent phases, Si2AlP (or Si2ZnS) provides an ideal material system with tunable local chemical orders around Si atoms within the same composition and structural motif. Here, using first-principles hybrid functional calculations, we discuss how the local chemical orders affect the electronic and optical properties of the nonisovalent alloys.

Original languageAmerican English
Article numberArticle No. 045203
Number of pages5
JournalPhysical Review B
Issue number4
StatePublished - 13 Jul 2017

Bibliographical note

Publisher Copyright:
© 2017 American Physical Society.

NREL Publication Number

  • NREL/JA-5J00-68898


  • first-principles calculations
  • photovoltaic absorbers
  • physical systems
  • semiconductor compounds


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