Thermodynamic stability and electronic structure properties of the Bi2WO6 (0 0 1) surface: First principle calculation

The Thermodynamic Stability, Electronic and Photocatalytic Properties of the ZnWO4(100) Surface as Predicted by Screened Hybrid Density Functional Theory

“…Similar behavior has been observed in the previous reports. 18 , 34 Moreover, regarding Zn 2 -Zn 8 W 6 O 24 termination, the surface states consist of 4s/3d orbitals of Zn atoms, 5d orbitals of W atoms, and 2p orbitals of O atoms ( Figure 8 b), originating from the three top and the three bottom layers ( Figure S1a ). A more accurate investigation of the electronic properties may be carried out with a study of charge density for this occupied surface state.…”

“…This requires the calculation of the surface Gibbs free energy Ω i of the various surface terminations. 68 Details of the Ω i calculations are summarized in ref 18 and the Supporting Information . The variation of oxygen atom chemical potential Δμ O with temperature and oxygen pressure p O 2 can be taken from experimental data 31 (for details, see ref ( 18 ) and the Supporting Information ).…”

The stability and electronic and photocatalytic properties of the ZnWO4 (010) surface determined from first-principles and thermodynamic calculations

“…The oxygen gas can be considered as an ideal gas. Based on the ideal gas model, oxygen chemical potentials can be expressed as 26,40,43…”

“…The symmetric models concerning the slabs' central layer deal with polar surfaces' polarity issues. 26 Aer geometry optimization, eight possible surface termination structures of ZnWO 4 (010) are shown in Fig. 2.…”

First-principles study on the electronic and optical properties of Bi2WO6

“…16 However, the direct band gap has also been obtained in recent ndings using HSE06. 17,18 Moreover, the band gap and the nature of the gap strongly depend on the structural parameters, which might be a reason for the different nature of gap in the literature. Lastly, the strong excitonic contribution points to a less efficient photocatalytic material; however, a better understanding of the role of semicore states in GW and SOC in this material can pave the way for the selection of a more suitable tuning mechanism to enhance the photocatalytic activity of the material.…”