Cathodoluminescence and x-ray photoelectron spectroscopy of ScN: Dopant, defects, and band structure

Micah S Haseman,Seth Shields,Amber N Reed,Leonard J Brillson,Hayder A Al-Atabi,Brenton A Noesges,James H Edgar,John S Cetnar

doi:10.1063/5.0019533

Abstract

We have studied the optical band and defect transitions of ScN, a group IIIB transition metal nitride semiconductor with electronic and optoelectronic applications. Recent works have focused on the degenerate nature of ScN by substitutional impurities ON and FN, which shift the direct (X–X) gap transition to higher energies via the Burstein–Moss effect. We used cathodoluminescence spectroscopy (CLS) to observe optical signatures of both the midgap VN precursor to ON doping as well as above the direct (X–X) bandgap corresponding to band-to-band transitions from four separate conduction bands near the Γ point with the valence band minimum, in agreement with the calculated band structure diagrams. Thin film ScN grown by reactive magnetron sputtering displays mild degenerate doping by substitutional oxygen as indicated by elevated (X–X) transition energies and the presence of Sc–O bonding determined via x-ray photoelectron spectroscopy (XPS), while ScN grown by physical vapor transport exhibited the intrinsic, non-degenerate (X–X) bandgap predicted by theory. CLS reveals a sharp, sub-bandgap emission at 1.26 eV for sputter grown ScN on GaN, which we attribute to nitrogen vacancies (VN) based on surface sensitive CLS and XPS chemical trends. This finding is in strong agreement with theoretical calculations for VN predicting the formation of a defect energy level within the gap.

Highlights

0.9 eV and 1.3 eV, this gap is not often evident in scitation.org/journal/apm typical spectroscopies due to the relatively small cross section of the (Γ–X) transition.[13,14,16,17] Instead, the (X–X) direct gap transition Eg (X–X), calculated as ∼2.0 eV via density functional theory (DFT), is detected between 2 eV and 3.2 eV experimentally.[14,18,19] Only one spectroscopic observation of a (Γ–Γ) transition has been reported with Eg(Γ–Γ) ≈ 4.25 eV.[12]
We used cathodoluminescence spectroscopy (CLS) to observe optical signatures of both the midgap VN precursor to oxygen in nitrogen sites (ON) doping as well as above the direct (X–X) bandgap corresponding to band-to-band transitions from four separate conduction bands near the Γ point with the valence band minimum, in agreement with the calculated band structure diagrams
Thin film ScN grown by reactive magnetron sputtering displays mild degenerate doping by substitutional oxygen as indicated by elevated (X–X) transition energies and the presence of Sc–O bonding determined via x-ray photoelectron spectroscopy (XPS), while ScN grown by physical vapor transport exhibited the intrinsic, non-degenerate (X–X) bandgap predicted by theory

Summary

Introduction

0.9 eV and 1.3 eV, this gap is not often evident in scitation.org/journal/apm typical spectroscopies due to the relatively small cross section of the (Γ–X) transition.[13,14,16,17] Instead, the (X–X) direct gap transition Eg (X–X), calculated as ∼2.0 eV via density functional theory (DFT), is detected between 2 eV and 3.2 eV experimentally.[14,18,19] Only one spectroscopic observation of a (Γ–Γ) transition has been reported with Eg(Γ–Γ) ≈ 4.25 eV.[12].

Results

Conclusion