Pressure-Tuneable Visible-Range Band Gap in the Ionic Spinel Tin Nitride

John S.C. Kearney; Miglė Graužinytė; Dean Smith; Daniel Sneed; Christian Childs; Jasmine Hinton; Changyong Park; Jesse S. Smith; Eunja Kim; Samuel D.S. Fitch; Andrew L. Hector; Chris J. Pickard; José A. Flores-Livas; Ashkan Salamat

doi:10.1002/anie.201805038

Pressure-Tuneable Visible-Range Band Gap in the Ionic Spinel Tin Nitride

John S.C. Kearney, Miglė Graužinytė, Dean Smith, Daniel Sneed, Christian Childs, Jasmine Hinton, Changyong Park, Jesse S. Smith, Eunja Kim, Samuel D.S. Fitch, Andrew L. Hector, Chris J. Pickard, José A. Flores-Livas, Ashkan Salamat

Research output: Contribution to journal › Article › peer-review

25 Scopus citations

Abstract

The application of pressure allows systematic tuning of the charge density of a material cleanly, that is, without changes to the chemical composition via dopants, and exploratory high-pressure experiments can inform the design of bulk syntheses of materials that benefit from their properties under compression. The electronic and structural response of semiconducting tin nitride Sn₃N₄ under compression is now reported. A continuous opening of the optical band gap was observed from 1.3 eV to 3.0 eV over a range of 100 GPa, a 540 nm blue-shift spanning the entire visible spectrum. The pressure-mediated band gap opening is general to this material across numerous high-density polymorphs, implicating the predominant ionic bonding in the material as the cause. The rate of decompression to ambient conditions permits access to recoverable metastable states with varying band gaps energies, opening the possibility of pressure-tuneable electronic properties for future applications.

Original language	English
Pages (from-to)	11623-11628
Number of pages	6
Journal	Angewandte Chemie - International Edition
Volume	57
Issue number	36
DOIs	https://doi.org/10.1002/anie.201805038
State	Published - Sep 3 2018
Externally published	Yes

Keywords

ab initio calculations
high-pressure chemistry
nitrides
semiconductors

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10.1002/anie.201805038

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Kearney, J. S. C., Graužinytė, M., Smith, D., Sneed, D., Childs, C., Hinton, J., Park, C., Smith, J. S., Kim, E., Fitch, S. D. S., Hector, A. L., Pickard, C. J., Flores-Livas, J. A., & Salamat, A. (2018). Pressure-Tuneable Visible-Range Band Gap in the Ionic Spinel Tin Nitride. Angewandte Chemie - International Edition, 57(36), 11623-11628. https://doi.org/10.1002/anie.201805038

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AU - Sneed, Daniel

AU - Childs, Christian

AU - Hinton, Jasmine

AU - Park, Changyong

AU - Smith, Jesse S.

AU - Kim, Eunja

AU - Fitch, Samuel D.S.

AU - Hector, Andrew L.

AU - Pickard, Chris J.

AU - Flores-Livas, José A.

AU - Salamat, Ashkan

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AB - The application of pressure allows systematic tuning of the charge density of a material cleanly, that is, without changes to the chemical composition via dopants, and exploratory high-pressure experiments can inform the design of bulk syntheses of materials that benefit from their properties under compression. The electronic and structural response of semiconducting tin nitride Sn3N4 under compression is now reported. A continuous opening of the optical band gap was observed from 1.3 eV to 3.0 eV over a range of 100 GPa, a 540 nm blue-shift spanning the entire visible spectrum. The pressure-mediated band gap opening is general to this material across numerous high-density polymorphs, implicating the predominant ionic bonding in the material as the cause. The rate of decompression to ambient conditions permits access to recoverable metastable states with varying band gaps energies, opening the possibility of pressure-tuneable electronic properties for future applications.

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Pressure-Tuneable Visible-Range Band Gap in the Ionic Spinel Tin Nitride

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Keywords

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