Issue 7, 2014

Electronic structure and band alignment of zinc nitride, Zn3N2

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

Article information

Article type
Communication
Submitted
11 Nov 2013
Accepted
03 Dec 2013
First published
03 Dec 2013
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2014,4, 3306-3311

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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