Nonisovalent Si-III-V and Si-II-VI Alloys: Covalent, Ionic, and Mixed Phases: Article No. 045203

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

Research output: Contribution to journalArticlepeer-review

2 Scopus Citations

Abstract

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
Number of pages5
JournalPhysical Review B
Volume96
Issue number4
DOIs
StatePublished - 2017

NREL Publication Number

  • NREL/JA-5J00-68898

Keywords

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

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