Abstract
The electron structure, elastic constant, Debye temperature and anisotropy of elastic wave velocity for cubic WO3 are studied using CASTEP based on density functional theory. The optimized structure is consistent with previous work and the band gap is obtained by computing the electronic structure; the top of the valence band is not at the same point as the bottom of the conduction band, which is an indirect band-gap oxide. Electronic properties are studied from the calculation of band structure, densities of states and charge densities. The bulk and shear moduli, Young's modulus, hardness and Poisson's ratio for WO3 are studied by the elastic constants. We calculated acoustic wave velocities in different directions and estimated the Debye temperature from the acoustic velocity. The anisotropy of WO3 was analysed from the point of view of a pure wave and quasi wave.
Highlights
As a type of excellent semiconductor material, tungsten trioxide (WO3) has been widely used in multiphase catalysis, electroluminescence, photodegradation, high-temperature superconductivity and new energy fields [1,2,3,4,5,6,7,8,9,10]
Cubic WO3 has not been observed at high temperatures, in many works it is considered as a reference structure, with many reports on experimental and theoretical studies of WO3
The calculated results show that the cubic WO3 is an indirect band-gap oxide; the valence band is mainly composed of O-2p, and the bottom of the conduction band is mainly contributed by W-5d and a few of O-2p
Summary
As a type of excellent semiconductor material, tungsten trioxide (WO3) has been widely used in multiphase catalysis, electroluminescence, photodegradation, high-temperature superconductivity and new energy fields [1,2,3,4,5,6,7,8,9,10]. Cubic WO3 has not been observed at high temperatures, in many works it is considered as a reference structure, with many reports on experimental and theoretical studies of WO3. Yan et al [22] published an article on hydrogenation of WO3 They synthesized tungsten oxide single-crystal nanosheets via the exfoliation of layered tungstic acid to tungsten oxide nanosheets and subsequent introduction of oxygen vacancies (figure 2). By reviewing the previous work, it has been found that the study of tungsten oxide experimentally and theoretically has made great advancements, but systematic studies of its elastic properties, Debye temperature and anisotropy are rare. This paper is based on density functional theory (DFT) to study the cubic WO3 electronic structure, elastic properties, Debye temperature and anisotropy in different directions
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