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Abstract:
The structural characteristic and electronic properties of seven WO3 bulk poly morphs have been studied by first-principles density functional theory (DFT) calculations. Our calculation results indicate that according to the energy of WO3 per unit, the stability of different WO3 systems reduces in turn in the following order: monoclinic WO3, orthorhombic WO3, tetragonal WO3, triclinic WO3, hexagonal WO3 and cubic WO3. And when the unit cell is distorted from the cubic framework, the alternatively long and short W-O bonds are formed, implying an improvement of bonding-antibonding splitting associated with the interactions between W and O atoms. The deformation of the WO6 octahedron enhances the stability of the system to some extent though the energy difference between various WO3 phases is small (< 0.1 eV/per WO3 unit). Besides, the band gap tends to enlarge accompanied with the symmetry decrease of WO3 bulk. According to the band structures, the minimum band gaps for those WO3 polymorphs are direct at the F point except for the simple cubic and hexagonal structures. In addition, for all the WO3 phases, the compositions of the valance band maximum (VBM) and conduction band minimum (CBM) are the same, which are relative to the 0 2p and W 5d orbitals, respectively.
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CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
ISSN: 0254-5861
CN: 35-1112/TQ
Year: 2018
Issue: 12
Volume: 37
Page: 1878-1890
0 . 6 9 5
JCR@2018
5 . 9 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
ESI HC Threshold:209
JCR Journal Grade:4
CAS Journal Grade:4
Cited Count:
WoS CC Cited Count: 4
SCOPUS Cited Count: 3
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 5
Affiliated Colleges: