Vanadium dioxide (VO2) is a representative
thermochromic
material because of its unique first-order metal–insulator
transition (MIT) at 68 °C. However, reducing the MIT temperature
and clarifying the modulation relationship between Zr doping concentration
and the MIT temperature of VO2 are extremely challenging.
Here, we combine first-principles calculations and thermodynamic models
to modulate the phase transition behavior of VO2 nanofilms
by coupling Zr doping and the thickness-dependent band gap. It is
observed that Zr doping causes changes in the structural stability
and electronic and optical properties of VO2, which lead
to a decrease in the MIT temperature. Comparing the calculated results
with the experimental results, we clarify that the Zr doping concentration
and MIT temperature of VO2 have a linear modulation relationship.
These findings provide a concept for modulating the phase transition
of VO2 nanomaterials.
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