Thin Film Synthesis of Semiconductors in the Mg–Sb–N Materials System

Heinselman, Karen N.; Lany, Stephan; Perkins, John D.; Talley, Kevin R.; Zakutayev, Andriy

doi:10.1021/acs.chemmater.9b02380

Title: Thin Film Synthesis of Semiconductors in the Mg–Sb–N Materials System

Journal Article · 02 October 2019 · Chemistry of Materials

DOI: https://doi.org/10.1021/acs.chemmater.9b02380 · OSTI ID:1570960

^[1]; Lany, Stephan ^[1]; Perkins, John D. ^[1];

^[2];

^[1]

National Renewable Energy Lab. (NREL), Golden, CO (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States); Colorado School of Mines, Golden, CO (United States)

Nitrides feature many interesting properties, such as a wide range of bandgaps suitable for optoelectronic devices including light-emitting diodes (LEDs), and piezoelectric response used in microelectromechanical systems (MEMS). Nitrides are also significantly underexplored compared to oxides and other chemistries, with many being thermochemically metastable, sparking interest from a basic science point of view. This paper reports on experimental and computational exploration of the Mg-Sb-N material system, featuring both metastable materials and semiconducting properties. Using sputter deposition, we discovered a new Mg₂SbN₃ nitride with a wurtzite-derived crystal structure, and synthesized the antimonide-nitride Mg₃SbN with an antiperovskite crystal structure for the first time in thin film form. Theoretical calculations indicate that Mg₂SbN₃ is metastable and has properties relevant to LEDs and MEMS, whereas Mg₃SbN has a large dielectric constant (28ε_o) and low hole effective masses (0.9m_o), of interest for photovoltaic solar cell absorbers. The experimental solar-matched 1.3 eV optical absorption onset of the Mg₃SbN antiperovskite agrees with the theoretical prediction (1.3 eV direct, 1.1 eV indirect), and with the measurements of room-temperature near-bandgap photoluminescence. Furthermore, these results make an important contribution towards understanding semiconductor properties and chemical trends in the Mg-Sb-N materials system, paving the way to future practical applications of these novel materials.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD); National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Solar Energy Technologies Office (EE-4S)

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1570960

Report Number(s):: NREL/JA-5K00-74199

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 21 Vol. 31; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (50)

Perovskites Tilley, Richard J. D. John Wiley & Sons, Ltd. https://doi.org/10.1002/9781118935651	book	March 2016
Enhancement of Piezoelectric Response in Scandium Aluminum Nitride Alloy Thin Films Prepared by Dual Reactive Cosputtering Akiyama, Morito; Kamohara, Toshihiro; Kano, Kazuhiko Advanced Materials, Vol. 21, Issue 5 https://doi.org/10.1002/adma.200802611	journal	December 2008
Synthesis of Lanthanum Tungsten Oxynitride Perovskite Thin Films Talley, Kevin R.; Mangum, John; Perkins, Craig L. Advanced Electronic Materials, Vol. 5, Issue 7 https://doi.org/10.1002/aelm.201900214	journal	May 2019
Origin of the “green gap”: Increasing nonradiative recombination in indium-rich GaInN/GaN quantum well structures Langer, Torsten; Kruse, Andreas; Ketzer, Fedor Alexej physica status solidi (c), Vol. 8, Issue 7-8 https://doi.org/10.1002/pssc.201001051	journal	May 2011
(Sr3N)E and (Ba3N)E (E = Sb, Bi): Synthesis, Crystal Structures, and Physical Properties G�bler, Frank; Kirchner, Martin; Schnelle, Walter Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 630, Issue 13-14 https://doi.org/10.1002/zaac.200400256	journal	November 2004
Synthesis of the First Thorium-Containing Nitride Perovskite, TaThN3 Brese, Nathaniel E.; DiSalvo, F. J. Journal of Solid State Chemistry, Vol. 120, Issue 2 https://doi.org/10.1006/jssc.1995.1423	journal	December 1995
Time-of-flight neutron diffraction study of the structure of the perovskite-type oxynitride LaWO0.6N2.4 Bacher, P.; Antoine, P.; Marchand, R. Journal of Solid State Chemistry, Vol. 77, Issue 1 https://doi.org/10.1016/0022-4596(88)90091-6	journal	November 1988
Les deformations quadratiques T1 et T4 dans les carbures et nitrures perowskites du manganese Barberon, M.; Madar, R.; Fruchart, Mme E. Materials Research Bulletin, Vol. 5, Issue 1 https://doi.org/10.1016/0025-5408(70)90067-X	journal	January 1970
New Mg-based antiperovskites PnNMg3 (Pn=As, Sb) Chi, E. O.; Kim, W. S.; Hur, N. H. Solid State Communications, Vol. 121, Issue 6-7 https://doi.org/10.1016/S0038-1098(02)00011-X	journal	February 2002
Electronic structure of the perovskite-type nitride RuFe3N Paduani, C. Journal of Magnetism and Magnetic Materials, Vol. 278, Issue 1-2 https://doi.org/10.1016/j.jmmm.2003.12.1310	journal	July 2004
Summary of “IAEA intercomparison of IBA software” Barradas, N. P.; Arstila, K.; Battistig, G. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 266, Issue 8 https://doi.org/10.1016/j.nimb.2007.10.043	journal	April 2008
Photovoltaic performances of mono- and mixed-halide structures for perovskite solar cell: A review Ng, C. H.; Lim, H. N.; Hayase, S. Renewable and Sustainable Energy Reviews, Vol. 90 https://doi.org/10.1016/j.rser.2018.03.030	journal	July 2018
Protons in perovskite nitrides and oxide nitrides: A first principles study of ThTaN3 and SrTaO2N Polfus, Jonathan M.; Haugsrud, Reidar Solid State Communications, Vol. 152, Issue 20 https://doi.org/10.1016/j.ssc.2012.07.010	journal	October 2012
Prediction of Stable Nitride Perovskites Sarmiento-Pérez, Rafael; Cerqueira, Tiago F. T.; Körbel, Sabine Chemistry of Materials, Vol. 27, Issue 17 https://doi.org/10.1021/acs.chemmater.5b02026	journal	August 2015
Materials Design Rules for Multivalent Ion Mobility in Intercalation Structures Rong, Ziqin; Malik, Rahul; Canepa, Pieremanuele Chemistry of Materials, Vol. 27, Issue 17 https://doi.org/10.1021/acs.chemmater.5b02342	journal	August 2015
Thermodynamic Routes to Novel Metastable Nitrogen-Rich Nitrides Sun, Wenhao; Holder, Aaron; Orvañanos, Bernardo Chemistry of Materials, Vol. 29, Issue 16 https://doi.org/10.1021/acs.chemmater.7b02399	journal	August 2017
COMBIgor: Data-Analysis Package for Combinatorial Materials Science Talley, Kevin R.; Bauers, Sage R.; Melamed, Celeste L. ACS Combinatorial Science, Vol. 21, Issue 7 https://doi.org/10.1021/acscombsci.9b00077	journal	May 2019
Redox-Mediated Stabilization in Zinc Molybdenum Nitrides Arca, Elisabetta; Lany, Stephan; Perkins, John D. Journal of the American Chemical Society, Vol. 140, Issue 12 https://doi.org/10.1021/jacs.7b12861	journal	February 2018
Nitride-based semiconductors for blue and green light-emitting devices Ponce, F. A.; Bour, D. P. Nature, Vol. 386, Issue 6623 https://doi.org/10.1038/386351a0	journal	March 1997
Scalable fabrication of perovskite solar cells Li, Zhen; Klein, Talysa R.; Kim, Dong Hoe Nature Reviews Materials, Vol. 3, Issue 4 https://doi.org/10.1038/natrevmats.2018.17	journal	March 2018
Discovery of earth-abundant nitride semiconductors by computational screening and high-pressure synthesis Hinuma, Yoyo; Hatakeyama, Taisuke; Kumagai, Yu Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms11962	journal	June 2016
A map of the inorganic ternary metal nitrides Sun, Wenhao; Bartel, Christopher J.; Arca, Elisabetta Nature Materials, Vol. 18, Issue 7 https://doi.org/10.1038/s41563-019-0396-2	journal	June 2019
Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations Liu, Miao; Rong, Ziqin; Malik, Rahul Energy & Environmental Science, Vol. 8, Issue 3 https://doi.org/10.1039/C4EE03389B	journal	January 2015
Thin film synthesis and properties of copper nitride, a metastable semiconductor Caskey, Christopher M.; Richards, Ryan M.; Ginley, David S. Mater. Horiz., Vol. 1, Issue 4 https://doi.org/10.1039/C4MH00049H	journal	January 2014
Design of nitride semiconductors for solar energy conversion Zakutayev, Andriy Journal of Materials Chemistry A, Vol. 4, Issue 18 https://doi.org/10.1039/C5TA09446A	journal	January 2016
Synthesis, structure, and optoelectronic properties of II–IV–V ₂ materials Martinez, Aaron D.; Fioretti, Angela N.; Toberer, Eric S. Journal of Materials Chemistry A, Vol. 5, Issue 23 https://doi.org/10.1039/C7TA00406K	journal	January 2017
High dielectric constant conjugated materials for organic photovoltaics Brebels, Jeroen; Manca, Jean V.; Lutsen, Laurence Journal of Materials Chemistry A, Vol. 5, Issue 46 https://doi.org/10.1039/C7TA06808E	journal	January 2017
Exciton photoluminescence and benign defect complex formation in zinc tin nitride Fioretti, Angela N.; Pan, Jie; Ortiz, Brenden R. Materials Horizons, Vol. 5, Issue 5 https://doi.org/10.1039/C8MH00415C	journal	January 2018
Zn ₂ SbN ₃ : growth and characterization of a metastable photoactive semiconductor Arca, Elisabetta; Perkins, John D.; Lany, Stephan Materials Horizons, Vol. 6, Issue 8 https://doi.org/10.1039/C9MH00369J	journal	January 2019
Giant negative thermal expansion in Ge-doped anti-perovskite manganese nitrides Takenaka, K.; Takagi, H. Applied Physics Letters, Vol. 87, Issue 26 https://doi.org/10.1063/1.2147726	journal	December 2005
Growth, disorder, and physical properties of ZnSnN ₂ Feldberg, N.; Aldous, J. D.; Linhart, W. M. Applied Physics Letters, Vol. 103, Issue 4 https://doi.org/10.1063/1.4816438	journal	July 2013
Dielectric and ferroic properties of metal halide perovskites Wilson, Jacob N.; Frost, Jarvist M.; Wallace, Suzanne K. APL Materials, Vol. 7, Issue 1 https://doi.org/10.1063/1.5079633	journal	January 2019
Ternary nitride semiconductors in the rocksalt crystal structure Bauers, Sage R.; Holder, Aaron; Sun, Wenhao Proceedings of the National Academy of Sciences, Vol. 116, Issue 30 https://doi.org/10.1073/pnas.1904926116	journal	July 2019
Semiconducting transition metal oxides Lany, Stephan Journal of Physics: Condensed Matter, Vol. 27, Issue 28 https://doi.org/10.1088/0953-8984/27/28/283203	journal	June 2015
Rare-earth magnetic nitride perovskites Flores-Livas, José A.; Sarmiento-Pérez, R.; Botti, Silvana Journal of Physics: Materials, Vol. 2, Issue 2 https://doi.org/10.1088/2515-7639/ab083e	journal	March 2019
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory Wu, Xifan; Vanderbilt, David; Hamann, D. R. Physical Review B, Vol. 72, Issue 3 https://doi.org/10.1103/PhysRevB.72.035105	journal	July 2005
Linear optical properties in the projector-augmented wave methodology Gajdoš, M.; Hummer, K.; Kresse, G. Physical Review B, Vol. 73, Issue 4 https://doi.org/10.1103/PhysRevB.73.045112	journal	January 2006
Implementation and performance of the frequency-dependent G W method within the PAW framework Shishkin, M.; Kresse, G. Physical Review B, Vol. 74, Issue 3 https://doi.org/10.1103/PhysRevB.74.035101	journal	July 2006
Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies Stevanović, Vladan; Lany, Stephan; Zhang, Xiuwen Physical Review B, Vol. 85, Issue 11 https://doi.org/10.1103/PhysRevB.85.115104	journal	March 2012
Band-structure calculations for the 3 d transition metal oxides in G W Lany, Stephan Physical Review B, Vol. 87, Issue 8 https://doi.org/10.1103/PhysRevB.87.085112	journal	February 2013
Lattice dynamics and ferroelectric properties of the nitride perovskite LaWN 3 Fang, Yue-Wen; Fisher, Craig A. J.; Kuwabara, Akihide Physical Review B, Vol. 95, Issue 1 https://doi.org/10.1103/PhysRevB.95.014111	journal	January 2017
Magnetism without Magnetic Ions: Percolation, Exchange, and Formation Energies of Magnetism-Promoting Intrinsic Defects in CaO Osorio-Guillén, J.; Lany, S.; Barabash, S. V. Physical Review Letters, Vol. 96, Issue 10 https://doi.org/10.1103/PhysRevLett.96.107203	journal	March 2006
Monte Carlo simulations of disorder in ZnSn N 2 and the effects on the electronic structure Lany, Stephan; Fioretti, Angela N.; Zawadzki, Paweł P. Physical Review Materials, Vol. 1, Issue 3 https://doi.org/10.1103/PhysRevMaterials.1.035401	journal	August 2017
Implications of heterostructural alloying for enhanced piezoelectric performance of (Al,Sc)N Talley, Kevin R.; Millican, Samantha L.; Mangum, John Physical Review Materials, Vol. 2, Issue 6 https://doi.org/10.1103/PhysRevMaterials.2.063802	journal	June 2018
High-throughput synchrotron X-ray diffraction for combinatorial phase mapping Gregoire, J. M.; Van Campen, D. G.; Miller, C. E. Journal of Synchrotron Radiation, Vol. 21, Issue 6 https://doi.org/10.1107/S1600577514016488	journal	October 2014
The thermodynamic scale of inorganic crystalline metastability Sun, Wenhao; Dacek, Stephen T.; Ong, Shyue Ping Science Advances, Vol. 2, Issue 11 https://doi.org/10.1126/sciadv.1600225	journal	November 2016
Rare-earth magnetic nitride perovskites A., Flores-Livas, José; Rafael, Sarmiento-Pérez,; Silvana, Botti, Materials Cloud https://doi.org/10.24435/materialscloud:2020.0008/v1	dataset	January 2020
Composition, structure, and semiconducting properties of Mg _x Zr _{2− x} N ₂ thin films Bauers, Sage R.; Hamann, Danielle M.; Patterson, Ashlea Japanese Journal of Applied Physics, Vol. 58, Issue SC https://doi.org/10.7567/1347-4065/ab0f0f	journal	May 2019
Giant Field-Induced Distortion in Mn ₃ SbN at Room Temperature Takenaka, Koshi; Shibayama, Takashi; Kasugai, Daiki Japanese Journal of Applied Physics, Vol. 51, Issue 4R https://doi.org/10.7567/JJAP.51.043001	journal	April 2012

Cited By (1)

Wurtzite materials in alloys of rock salt compounds Han, Yanbing; Millican, Samantha L.; Liu, Jun Journal of Materials Research, Vol. 35, Issue 8 https://doi.org/10.1557/jmr.2019.402	journal	January 2020

Linked Research (3)

Similar Records

Zn₂SbN ₃

Journal Article · 2019 · Materials Horizons · OSTI ID:1514848

Arca, Elisabetta; Perkins, John D; Lany, Stephan; +13 more

Investigations of the GaN, AlN and InN semiconductors: Structural, optical, electronic and interfacial properties

Thesis/Dissertation · 1993 · OSTI ID:7236191

Strite, III, S C

Design of Metastable Tin Titanium Nitride Semiconductor Alloys

Journal Article · 2017 · Chemistry of Materials · OSTI ID:1375624

Bikowski, Andre; Siol, Sebastian; Gu, Jing; +6 more

Related Subjects

14 SOLAR ENERGY
36 MATERIALS SCIENCE
RF sputtering
antimonides
antiperovskite
combinatorial
nitrides

CSD 1968183: Experimental Crystal Structure Determination N., Heinselman, Karen; Stephan, Lany,; D., Perkins, John https://doi.org/10.25505/fiz.icsd.cc2421s2 The current record is supplemented by this dataset	dataset	January 2019
CSD 1968184: Experimental Crystal Structure Determination N., Heinselman, Karen; Stephan, Lany,; D., Perkins, John https://doi.org/10.25505/fiz.icsd.cc2421t3 The current record is supplemented by this dataset	dataset	January 2019
CSD 1968185: Experimental Crystal Structure Determination N., Heinselman, Karen; Stephan, Lany,; D., Perkins, John https://doi.org/10.25505/fiz.icsd.cc2421v4 The current record is supplemented by this dataset	dataset	January 2019