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.

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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); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Renewable Power Office. Solar Energy Technologies Office

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1570960

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

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

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 38 works

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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