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Title: Novel phase diagram behavior and materials design in heterostructural semiconductor alloys

Authors:
ORCiD logo; ORCiD logo; ORCiD logo; ; ; ; ORCiD logo; ; ; ORCiD logo; ; ORCiD logo; ; ; ;
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1388997
DOE Contract Number:
AC36-99GO10337
Resource Type:
Journal Article
Resource Relation:
Journal Name: Science Advances; Journal Volume: 3; Journal Issue: 6; Related Information: CNGMD partners with National Renewable Energy Laboratory (lead); Colorado School of Mines; Harvard University; Lawrence Berkeley National Laboratory; Massachusetts Institute of Technology; Oregon State University; SLAC National Accelerator Laboratory
Country of Publication:
United States
Language:
English
Subject:
solar (photovoltaic), solar (fuels), solid state lighting, phonons, thermoelectric, hydrogen and fuel cells, defects, charge transport, optics, materials and chemistry by design, synthesis (novel materials)

Citation Formats

Holder, Aaron M., Siol, Sebastian, Ndione, Paul F., Peng, Haowei, Deml, Ann M., Matthews, Bethany E., Schelhas, Laura T., Toney, Michael F., Gordon, Roy G., Tumas, William, Perkins, John D., Ginley, David S., Gorman, Brian P., Tate, Janet, Zakutayev, Andriy, and Lany, Stephan. Novel phase diagram behavior and materials design in heterostructural semiconductor alloys. United States: N. p., 2017. Web. doi:10.1126/sciadv.1700270.
Holder, Aaron M., Siol, Sebastian, Ndione, Paul F., Peng, Haowei, Deml, Ann M., Matthews, Bethany E., Schelhas, Laura T., Toney, Michael F., Gordon, Roy G., Tumas, William, Perkins, John D., Ginley, David S., Gorman, Brian P., Tate, Janet, Zakutayev, Andriy, & Lany, Stephan. Novel phase diagram behavior and materials design in heterostructural semiconductor alloys. United States. doi:10.1126/sciadv.1700270.
Holder, Aaron M., Siol, Sebastian, Ndione, Paul F., Peng, Haowei, Deml, Ann M., Matthews, Bethany E., Schelhas, Laura T., Toney, Michael F., Gordon, Roy G., Tumas, William, Perkins, John D., Ginley, David S., Gorman, Brian P., Tate, Janet, Zakutayev, Andriy, and Lany, Stephan. Thu . "Novel phase diagram behavior and materials design in heterostructural semiconductor alloys". United States. doi:10.1126/sciadv.1700270.
@article{osti_1388997,
title = {Novel phase diagram behavior and materials design in heterostructural semiconductor alloys},
author = {Holder, Aaron M. and Siol, Sebastian and Ndione, Paul F. and Peng, Haowei and Deml, Ann M. and Matthews, Bethany E. and Schelhas, Laura T. and Toney, Michael F. and Gordon, Roy G. and Tumas, William and Perkins, John D. and Ginley, David S. and Gorman, Brian P. and Tate, Janet and Zakutayev, Andriy and Lany, Stephan},
abstractNote = {},
doi = {10.1126/sciadv.1700270},
journal = {Science Advances},
number = 6,
volume = 3,
place = {United States},
year = {Thu Jun 01 00:00:00 EDT 2017},
month = {Thu Jun 01 00:00:00 EDT 2017}
}
  • Structure and composition control the behavior of materials. Isostructural alloying is historically an extremely successful approach for tuning materials properties, but it is often limited by binodal and spinodal decomposition, which correspond to the thermodynamic solubility limit and the stability against composition fluctuations, respectively. We show that heterostructural alloys can exhibit a markedly increased range of metastable alloy compositions between the binodal and spinodal lines, thereby opening up a vast phase space for novel homogeneous single-phase alloys. We distinguish two types of heterostructural alloys, that is, those between commensurate and incommensurate phases. Because of the structural transition around the criticalmore » composition, the properties change in a highly nonlinear or even discontinuous fashion, providing a mechanism for materials design that does not exist in conventional isostructural alloys. The novel phase diagram behavior follows from standard alloy models using mixing enthalpies from first-principles calculations. Furthermore, thin-film deposition demonstrates the viability of the synthesis of these metastable single-phase domains and validates the computationally predicted phase separation mechanism above the upper temperature bound of the nonequilibrium single-phase region.« less
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