Electronic structure and band alignment of zinc nitride, Zn 3N2

Su Hyun Yoo, Aron Walsh, David O. Scanlon, Aloysius Soon

Research output: Contribution to journalArticle

22 Citations (Scopus)

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 Zn 3N2 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.

Original languageEnglish
Pages (from-to)3306-3311
Number of pages6
JournalRSC Advances
Volume4
Issue number7
DOIs
Publication statusPublished - 2014 Jan 1

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Ionization potential
Electron mobility
Nitrides
Optoelectronic devices
Oxides
Electronic structure
Density functional theory
Zinc
Energy gap
Experiments
Electric Conductivity

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)

Cite this

Yoo, Su Hyun ; Walsh, Aron ; Scanlon, David O. ; Soon, Aloysius. / Electronic structure and band alignment of zinc nitride, Zn 3N2. In: RSC Advances. 2014 ; Vol. 4, No. 7. pp. 3306-3311.
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Electronic structure and band alignment of zinc nitride, Zn 3N2. / Yoo, Su Hyun; Walsh, Aron; Scanlon, David O.; Soon, Aloysius.

In: RSC Advances, Vol. 4, No. 7, 01.01.2014, p. 3306-3311.

Research output: Contribution to journalArticle

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