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

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 Si 2AlP (or Si 2ZnS) 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.
 [1] ;  [2] ;  [3] ;  [4]
  1. DGIST, Daegu (Korea)
  2. Argonne National Lab. (ANL), Argonne, IL (United States)
  3. National Renewable Energy Lab. (NREL), Golden, CO (United States)
  4. Beijing Computational Science Research Center, Beijing (China)
Publication Date:
Report Number(s):
Journal ID: ISSN 2469-9950; PRBMDO; TRN: US1702796
Grant/Contract Number:
AC36-08GO28308; EE00025783
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 96; Journal Issue: 4; Journal ID: ISSN 2469-9950
American Physical Society (APS)
Research Org:
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Solar Energy Technologies Office (EE-4S)
Country of Publication:
United States
14 SOLAR ENERGY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 36 MATERIALS SCIENCE; first-principles calculations; physical systems; photovoltaic absorbers; semiconductor compounds
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1369583