Effect of nitrogen passivation/pre nitration on interface properties of atomic layer deposited HfO2

Maurya, Savita

doi:10.1007/s10854-018-8791-z

Cited by 2 publications

(3 citation statements)

References 20 publications

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“…Furthermore, the N-dopant does not introduce any mid-gap states that effectively lower the band gap. These results are consistent with the findings that nitrogen can passivate HfO 2 22 . Interestingly, the N dopant leads to a ferromagnetic state with about 0.4 µ B per nitrogen.…”

Section: Discussionsupporting

confidence: 93%

“…Earlier first-principles calculations reported that the incorporation of two N atoms next to the oxygen vacancy sites shifts the vacancy level out of the gap 18,52 which is consistent with our results. Recently, measured current density versus voltage curves reported a decrease of leakage current density and a lower number of interface trap charges in pre-nitrated orthorhombic films 22 . Our results indicate that the substitution of a single nitrogen atom at the oxygen vacancy site removes the single defect level created by the neutral oxygen vacancy which ultimately reduces the leakage currents.…”

Section: Substitutional Defectsmentioning

confidence: 99%

“…Moreover, first-principles calculations carried out on the low-temperature monoclinic phase of hafnia with oxygen vacancies and oxygen interstitials suggest that the oxygen vacancies represent the main electron traps 18 . A quantitative analysis of electronic states associated with strongly lattice-coupled localized oxygen defects in a cubic hafnia has been described by the negative-U Anderson model 20 , while the incorporation of nitrogen into silica 21 and hafnia 22 has been shown to reduce the gate leakage currents.…”

Section: Introductionmentioning

confidence: 99%

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Defect energetics of cubic hafnia from quantum Monte Carlo simulations

Chimata

Shin

Benali

et al. 2019

Phys. Rev. Materials

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Cubic hafnia (HfO2) is of great interest for a number of applications in electronics because of its high dielectric constant. However, common defects in such applications degrade the properties of hafina. We have investigated the electronic properties of oxygen vacancies and nitrogen substitution in cubic HfO2 using first principles calculations based on density functional theory (DFT) and manybody diffusion Monte Carlo (DMC) methods. We investigate five different charge defect states of oxygen vacancies, as well as substitutional N defects which can lead to local magnetic moments.Both DMC and DFT calculations shows that an oxygen vacancy induces strong lattice relaxations around the defect. Finally, we compare defect formation energies, charge and spin densities obtained from DMC with results obtained using DFT. While the obtained formation energies from DMC are 0.6 eV -1.5 eV larger than those from GGA+U, the agreement for the most important defects, neutral and positively charged oxygen vacancies, and nitrogen substitutional defect, under oxygenpoor conditions are in reasonably good agreement. Our work confirms that nitrogen can act to passivate cubic hafnia for applications in electronics. I.arXiv:1904.06445v1 [cond-mat.mtrl-sci]

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Section: Discussionsupporting

confidence: 93%