First-principles Study on Nanoscale Tungsten Oxide: a Review

doi:10.15541/jim20200683

Abstract

Abstract:

Nanoscale tungsten oxide, as a functional semiconductor with unique physical and chemical properties, is widely used in environment, energy, life science and information technology fields. Based on the application of first-principles study in nanoscale tungsten oxide, the functions of theory calculations are reviewed in the paper. Firstly, the development and basic theory of the first principles and density functional theory are illustrated based on quantum mechanics. Then, the commonly related software in such field of semiconductors, such as MS (Materials studio) and VASP (Vienna ab initio simulation package) are introduced. Furthermore, the recent study of the first-principles on tungsten oxide in terms of electronic structure, interaction of materials, molecular thermodynamics, and so on, is clarified. Finally, the existing problems and future developments of theory calculations used in the field are summarized and prospected.

Key words: nanoscale tungsten oxide, first-principles, theory calculations, electronic structure, review

CLC Number:

TB34

ZHAO Linyan, LIU Yangsi, XI Xiaoli, MA Liwen, NIE Zuoren. First-principles Study on Nanoscale Tungsten Oxide: a Review[J]. Journal of Inorganic Materials, 2021, 36(11): 1125-1136.

Figures/Tables 11

Table 1 Tungsten oxides with different crystal structures, space groups and 3D models (O and W atoms are represented by red and blue balls, respectively)

Type of tungsten oxide	Configuration	3D Model
Cubic WO₃	$\text{pm\bar{3}m}\left( 221 \right)$
Hexagonal WO₃	$\text{p}6/\text{mmm}\left( 191 \right)$
Tetragonal WO₃	$\text{p}4/\text{ncc}\left( 130 \right)$
Orthorhombic WO₃	$\text{pbcn}\left( 60 \right)$
Monoclinic WO₃	\[\text{p}{{2}_{1}}\text{/c}\left( 14 \right)\]
Triclinic WO₃	$\text{p}1\left( 1 \right)$
Orthorhombic WO₂	$\text{pnma}\left( 62 \right)$
Monoclinic WO_3-_x	$\text{p}2/\text{m}\left( 10 \right)$

Fig. 1 (A) Optimized adsorption structures of HCHO with red, white and black balls representing O, H and C, respectively, on W5 (HCHO-W5 configuration) (a) and O7 (HCOH-O7 configuration) (b) sites of WO-terminated h-WO3 (001) surface; (B) Calculated electron density difference of the clean (001) surface (a), HCHO-absorbed on (001) surface for HCHO-W5 (b) and HCOH-O7 (c) configurations[59]

Fig. 2 (A) Monoclinic structure (a) of W18O49 nanowires supercell model and its top views of NW1(b) and NW2(c), where NW1 and NW2 include largely cations W5+ and cations W6+, respectively; (B) Optimized models for NW1 (a) and NW2 (b), of W18O49 (010) nanowires[24, 61-62]. O, W and H atoms are represented by red, blue and white balls, respectively (1 Å=0.1 nm)

Fig. 3 (a) Density of states and projected density of states of bulk WO3 without oxygen vacancy, and (b) structure of WO3(002) with one oxygen vacancy[28] Colorful images showing on website

Fig. 4 (a) Geometrical optimized equilibrium configuration of WO3-x/TiO2-x with red, blue and white balls representing O, W and Ti, respectively, and (b) schematic diagram of the self-doping Ti3+, localized surface plasmon resonance (LSPR), and charge transfer in WO3-x/TiO2-x[72]

Fig. 5 Top view of the supercell of Ti-doped h-WO3[29]

Fig. 6 Monolithically band-engineered WSe2-MoS2 p-n heterojunction[82] (a) Schematic illustration of the vertical WSe2-MoS2 device with the WOx layer, where pink, blue, green, purple and yellow balls represent W, O, Se, Mo and S, respectively; (b) Cross-sectional HR-TEM image and EDS elemental line profiles across the WOx/WSe2/MoS2 heterointerfaces

Fig. 7 Crystal structures of Wadsley-Roth phases[85] (a) Nb12WO33 (space group C2); (b) Nb14W3O44 (I4/m); (c) Nb16W5O55 (C2)

Fig. 8 Optimized sadsorption model of different gas molecules on W18O49 with blue, purple, red, gray and white balls represent W, Co, O, C and H, respectively[86] (a, b) Adsorbed cobalt atom on the tungsten atom of NW (NW-Co); (c) Carbon monoxide molecule adsorbed on the NW-Co; (d) Methanol molecule adsorbed on the NW-Co; (e) Oxygen molecule adsorbed on the NW-Co; (f) Hydrogen peroxide molecule adsorbed on the NW-Co

Fig. 9 Various intercalating sites corresponding to different distances to the h-WO3(100) surface with blue, red and purple balls representing W, O and cations, respectively[90]

Fig. 10 Lowest-energy structures of (WO3)n clusters (n=2-12) and several metastable isomers (labeled as 5b, 6b, 10b) with blue and red balls representing W and O, respectively[95]

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