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Title: Design of Metastable Tin Titanium Nitride Semiconductor Alloys

Here, we report on design of optoelectronic properties in previously unreported metastable tin titanium nitride alloys with spinel crystal structure. Theoretical calculations predict that Ti alloying in metastable Sn 3N 4 compound should improve hole effective mass by up to 1 order of magnitude, while other optical bandgaps remains in the 1–2 eV range up to x ~ 0.35 Ti composition. Experimental synthesis of these metastable alloys is predicted to be challenging due to high required nitrogen chemical potential (Δμ N ≥ +1.0 eV) but proven to be possible using combinatorial cosputtering from metal targets in the presence of nitrogen plasma. Characterization experiments confirm that thin films of such (Sn 1–xTi x) 3N 4 alloys can be synthesized up to x = 0.45 composition, with suitable optical band gaps (1.5–2.0 eV), moderate electron densities (10 17 to 10 18 cm –3), and improved photogenerated hole transport (by 5×). Overall, this study shows that it is possible to design the metastable nitride materials with properties suitable for potential use in solar energy conversion applications.
Authors:
 [1] ; ORCiD logo [2] ;  [3] ;  [1] ;  [4] ;  [4] ;  [1] ;  [1] ; ORCiD logo [1]
  1. National Renewable Energy Lab. (NREL), Golden, CO (United States)
  2. National Renewable Energy Lab. (NREL), Golden, CO (United States); San Diego State Univ., San Diego, CA (United States)
  3. National Renewable Energy Lab. (NREL), Golden, CO (United States); Swiss Federal Labs. for Material Science and Technology, Dubendorf (Switzerland)
  4. Colorado School of Mines, Golden, CO (United States)
Publication Date:
Report Number(s):
NREL/JA-5K00-66841
Journal ID: ISSN 0897-4756
Grant/Contract Number:
AC36-08GO28308
Type:
Accepted Manuscript
Journal Name:
Chemistry of Materials
Additional Journal Information:
Journal Volume: 29; Journal Issue: 15; Journal ID: ISSN 0897-4756
Publisher:
American Chemical Society (ACS)
Research Org:
National Renewable Energy Lab. (NREL), Golden, CO (United States); 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)
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; optoelectronics; semiconductor alloys; metastability
OSTI Identifier:
1375624

Bikowski, Andre, Siol, Sebastian, Gu, Jing, Holder, Aaron, Mangum, John S., Gorman, Brian, Tumas, William, Lany, Stephan, and Zakutayev, Andriy. Design of Metastable Tin Titanium Nitride Semiconductor Alloys. United States: N. p., Web. doi:10.1021/acs.chemmater.7b02122.
Bikowski, Andre, Siol, Sebastian, Gu, Jing, Holder, Aaron, Mangum, John S., Gorman, Brian, Tumas, William, Lany, Stephan, & Zakutayev, Andriy. Design of Metastable Tin Titanium Nitride Semiconductor Alloys. United States. doi:10.1021/acs.chemmater.7b02122.
Bikowski, Andre, Siol, Sebastian, Gu, Jing, Holder, Aaron, Mangum, John S., Gorman, Brian, Tumas, William, Lany, Stephan, and Zakutayev, Andriy. 2017. "Design of Metastable Tin Titanium Nitride Semiconductor Alloys". United States. doi:10.1021/acs.chemmater.7b02122. https://www.osti.gov/servlets/purl/1375624.
@article{osti_1375624,
title = {Design of Metastable Tin Titanium Nitride Semiconductor Alloys},
author = {Bikowski, Andre and Siol, Sebastian and Gu, Jing and Holder, Aaron and Mangum, John S. and Gorman, Brian and Tumas, William and Lany, Stephan and Zakutayev, Andriy},
abstractNote = {Here, we report on design of optoelectronic properties in previously unreported metastable tin titanium nitride alloys with spinel crystal structure. Theoretical calculations predict that Ti alloying in metastable Sn3N4 compound should improve hole effective mass by up to 1 order of magnitude, while other optical bandgaps remains in the 1–2 eV range up to x ~ 0.35 Ti composition. Experimental synthesis of these metastable alloys is predicted to be challenging due to high required nitrogen chemical potential (ΔμN ≥ +1.0 eV) but proven to be possible using combinatorial cosputtering from metal targets in the presence of nitrogen plasma. Characterization experiments confirm that thin films of such (Sn1–xTix)3N4 alloys can be synthesized up to x = 0.45 composition, with suitable optical band gaps (1.5–2.0 eV), moderate electron densities (1017 to 1018 cm–3), and improved photogenerated hole transport (by 5×). Overall, this study shows that it is possible to design the metastable nitride materials with properties suitable for potential use in solar energy conversion applications.},
doi = {10.1021/acs.chemmater.7b02122},
journal = {Chemistry of Materials},
number = 15,
volume = 29,
place = {United States},
year = {2017},
month = {7}
}