skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Abstract

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.

Authors:
 [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:
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)
OSTI Identifier:
1375690
Alternate Identifier(s):
OSTI ID: 1369583
Report Number(s):
NREL/JA-5J00-68898
Journal ID: ISSN 2469-9950; PRBMDO; TRN: US1702796
Grant/Contract Number:  
AC36-08GO28308; EE00025783
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 96; Journal Issue: 4; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 36 MATERIALS SCIENCE; first-principles calculations; physical systems; photovoltaic absorbers; semiconductor compounds

Citation Formats

Kang, Joongoo, Park, Ji -Sang, Stradins, Pauls, and Wei, Su -Huai. Nonisovalent Si-III-V and Si-II-VI alloys: Covalent, ionic, and mixed phases. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.96.045203.
Kang, Joongoo, Park, Ji -Sang, Stradins, Pauls, & Wei, Su -Huai. Nonisovalent Si-III-V and Si-II-VI alloys: Covalent, ionic, and mixed phases. United States. doi:10.1103/PhysRevB.96.045203.
Kang, Joongoo, Park, Ji -Sang, Stradins, Pauls, and Wei, Su -Huai. Thu . "Nonisovalent Si-III-V and Si-II-VI alloys: Covalent, ionic, and mixed phases". United States. doi:10.1103/PhysRevB.96.045203. https://www.osti.gov/servlets/purl/1375690.
@article{osti_1375690,
title = {Nonisovalent Si-III-V and Si-II-VI alloys: Covalent, ionic, and mixed phases},
author = {Kang, Joongoo and Park, Ji -Sang and Stradins, Pauls and Wei, Su -Huai},
abstractNote = {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.},
doi = {10.1103/PhysRevB.96.045203},
journal = {Physical Review B},
number = 4,
volume = 96,
place = {United States},
year = {Thu Jul 13 00:00:00 EDT 2017},
month = {Thu Jul 13 00:00:00 EDT 2017}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Projector augmented-wave method
journal, December 1994


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999