Table 1 Optimised TDM (Debye) and ΔEg (eV) using B3LYP/6–31(d, p) for PVA and PVA interacted with different MOs.

From: Advanced polymer-based humidity sensor for aerospace applications implementing ZnO-G: theoretical and experimental study

Structure

TDM (Debye)

EHOMO (eV)

ELUMO (eV)

∆Eg (eV)

PVA

6.4337

−5.5074

1.4817

6.9890

PVA-MgO

12.2178

−4.5958

−2.5748

2.0210

PVA-Al2O3

12.6249

−5.9762

−5.0159

0.9603

PVA-SiO2

14.1981

−6.4570

−4.7196

1.7375

PVA-TiO2

19.6153

−4.8211

−2.3753

2.4458

PVA-Fe3O4

7.7152

−5.4880

−4.0409

1.4471

PVA-NiO

14.5710

−6.6086

−5.0007

1.6079

PVA-ZnO

15.4349

−6.4530

−5.6595

0.7935

PVA-ZrO2

19.4094

−4.4725

−1.9786

2.4939

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