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Nonisovalent Si-III-V and Si-II-VI alloys: Covalent, ionic, and mixed phases
- Nonisovalent Si-III-V and Si-II-VI alloys: Covalent, ionic, and mixed phases
- Kang, Joongoo; Park, Ji-Sang; Stradins, Pauls; Wei, Su-Huai
- DGIST Authors
- Kang, Joongoo
- Issue Date
- Physical Review B, 96(4)
- Article Type
- Augmented Wave Method; Si3AlP; Superlattices
- 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.
- American Physical Society
- Related Researcher
Computational Materials Theory Group
Computational Materials Science ＆ Materials Design; Nanomaterials for Energy Applications; Theoretical Condensed Matter Physics
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- Department of Emerging Materials ScienceComputational Materials Theory Group1. Journal Articles
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