Nonisovalent Si-III-V and Si-II-VI alloys: Covalent, ionic, and mixed phases

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

doi:10.1103/PhysRevB.96.045203

Title: Nonisovalent Si-III-V and Si-II-VI alloys: Covalent, ionic, and mixed phases

Journal Article · Thu Jul 13 00:00:00 EDT 2017 · Physical Review B

DOI: https://doi.org/10.1103/PhysRevB.96.045203 · OSTI ID:1375690

Kang, Joongoo ^[1]; Park, Ji -Sang ^[2]; Stradins, Pauls ^[3]; Wei, Su -Huai ^[4]

DGIST, Daegu (Korea)
Argonne National Lab. (ANL), Argonne, IL (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Beijing Computational Science Research Center, Beijing (China)

In this paper, 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.

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Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Solar Energy Technologies Office (EE-4S)

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1375690

Report Number(s):: NREL/JA--5J00-68898

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 4 Vol. 96; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Nonisovalent Si-III-V and Si-II-VI alloys: Covalent, ionic, and mixed phases

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