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

Journal Article · · Physical Review B
 [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)
+ Show Author Affiliations

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.

Research Organization:
National Renewable Energy Laboratory (NREL), Golden, CO (United States)
Sponsoring Organization:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Renewable Power Office. Solar Energy Technologies Office
Grant/Contract Number:
AC36-08GO28308; EE00025783
OSTI ID:
1375690
Alternate ID(s):
OSTI ID: 1369583
Report Number(s):
NREL/JA-5J00-68898; PRBMDO; TRN: US1702796
Journal Information:
Physical Review B, Vol. 96, Issue 4; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

References (17)

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Photovoltaic materials: Present efficiencies and future challenges journal April 2016
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Nanosynthesis Routes to New Tetrahedral Crystalline Solids: Silicon-like Si 3 AlP journal October 2011
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Si 3 AlP: A New Promising Material for Solar Cell Absorber journal July 2012
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Nanostructure–Property Control in AlPSi 3 /Si(100) Semiconductors Using Direct Molecular Assembly: Theory Meets Experiment at the Atomic Level journal June 2014

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