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Issue 7, 2014
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Electronic structure and band alignment of zinc nitride, Zn3N2

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Abstract

Zinc nitride (Zn3N2) is a promising candidate for optoelectronics applications due to its high electron mobility and high electrical conductivity. It is also thought that Zn3N2 can be used as a starting material to achieve p-type conductivity in ZnO-based oxide homojunctions. In this work, the electronic structure of bulk Zn3N2 is studied using density-functional theory (DFT) with different approximations to the exchange-correlation functional, ranging from (semi-)local functionals to the quasiparticle G0W0 approach. We predict a bandgap in the range of 0.9–1.2 eV, reconciling the scattered values reported in experiments, and a remarkably low work function (ionisation potential) of 4.2 eV for the (111) surface.

Graphical abstract: Electronic structure and band alignment of zinc nitride, Zn3N2

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Publication details

The article was received on 11 Nov 2013, accepted on 03 Dec 2013 and first published on 03 Dec 2013


Article type: Communication
DOI: 10.1039/C3RA46558F
Citation: RSC Adv., 2014,4, 3306-3311
  • Open access: Creative Commons BY-NC license
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    Electronic structure and band alignment of zinc nitride, Zn3N2

    S. Yoo, A. Walsh, D. O. Scanlon and A. Soon, RSC Adv., 2014, 4, 3306
    DOI: 10.1039/C3RA46558F

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