Effect of Zr substitution on structural, electronic, thermodynamic and optical properties of $$(\textrm{HfO}_2)_{\text{p}}$$ clusters: a DFT study of $$(\textrm{HfO}_2)_{\textrm{p}}$$ and $$\textrm{Hf}_{\textrm{q}} \textrm{Zr}_{\text {r}} \textrm{O}_{2(\textrm{q}+\textrm{r})}$$ clusters
Source abstract
Abstract
Abstract First-principles calculations have been performed on (( ext {HfO}_2)_ ext{ p }) and ( ext {Hf}_{ ext{ q }} ext {Zr}_{ ext{ r }} ext {O}_{2( ext {q}+ ext {r})}) clusters using DFT and TDDFT. The effect of Zr-substitution on the structural, electronic, thermodynamic, and optical properties of (( extrm{HfO}_2)_{ ext{p}}) clusters has been investigated using B3LYP and B3PW91 functionals with LANL2DZ basis set. The calculated properties depend upon geometry, type, and number of atoms present in the clusters. Zr-substitution in (( ext {HfO}_2)_{ ext{p}}) clusters leads to the reduced molecular mass of ( ext {Hf}_{ ext{q}} ext{Zr}_{ ext{r}} ext {O}_{2( ext {q}+ ext{r})}) clusters so that they can be used in making light weight semiconductor devices. ( ext {Hf}3 ext {Zr}2 ext{O}10) is found to be the most reactive after Zr-substitution in (( ext {HfO}_2)_5) because of the minimum value of HOMO-LUMO gap. Zr-substitution in (( ext {HfO}2)5) increases the refractive index of ( ext {Hf}3 ext {Zr}2 ext{O}10), making it suitable for multi-layer antireflecting coatings. The dielectric constant of ( ext{Hf}3 ext {Zr}2 ext{O}10) has increased after Zr-substitution finding applications in the MOSFET industry. The absorption spectra can be tuned over the ultraviolet and visible regions depending upon the Zr-substitution. Graphical abstract
Source: expertdata · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Semiconductor materials and devices · Ferroelectric and Negative Capacitance Devices · Electronic and Structural Properties of Oxides
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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