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- W2621541937 abstract "The effect of strain and oxygen deficiency on the Raman spectrum of monoclinic HfO2 is investigated theoretically using first-principles calculations. 1% in-plane compressive strain applied to a and c axes is found to blue shift the phonon frequencies, while 1% tensile strain does the opposite. The simulations are compared, and good agreement is found with the experimental results of Raman frequencies greater than 110 cm−1 for 50 nm HfO2 thin films. Several Raman modes measured below 110 cm−1 and previously assigned to HfO2 are found to be rotational modes of gases present in air ambient (nitrogen and oxygen). However, localized vibrational modes introduced by threefold-coordinated oxygen (O3) vacancies are identified at 96.4 cm−1 computationally. These results are important for a deeper understanding of vibrational modes in HfO2, which has technological applications in transistors and particularly in resistive random-access memory whose operation relies on oxygen-deficient HfOx." @default.
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- W2621541937 date "2017-06-08" @default.
- W2621541937 modified "2023-09-27" @default.
- W2621541937 title "Effect of oxygen vacancies and strain on the phonon spectrum of HfO2 thin films" @default.
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- W2621541937 doi "https://doi.org/10.1063/1.4984833" @default.
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