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 language | American English |
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Article number | Article No. 045203 |
Number of pages | 5 |
Journal | Physical Review B |
Volume | 96 |
Issue number | 4 |
DOIs | |
State | Published - 13 Jul 2017 |
Bibliographical note
Publisher Copyright:© 2017 American Physical Society.
NREL Publication Number
- NREL/JA-5J00-68898
Keywords
- first-principles calculations
- photovoltaic absorbers
- physical systems
- semiconductor compounds