Apr 18, 2016 · Calculated band structure and PDOS diagrams for (a) c-, (b) rh-, and (c) o-. (left) The horizontal axis of the band structure panel corresponds to a path through high-symmetry points in the Brillouin zone.

Mar 27, 2014 · We demonstrate through PdO doping that creation of heterojunctions on Co 3 O 4 nanoparticles can quantitatively adjust band-gap and Fermi energy levels to study the impact of metal oxide nanoparticle semiconductor properties …

Jul 1, 2022 · Band gap manipulation is a straight methodology to extend the application of TiO 2 in wide ranges. The present work details the E-K diagram of anatase TiO 2 which is influenced significantly by replacing the Ti atom with the Pd atom.

This chapter demonstrates, using the example of anatase (TiO 2), how the band structure, density of states (DOS) and the partial density of states (PDOS) of a periodic system (such as wires, surfaces or solids) can be obtained using DFTB+.

Jan 15, 2015 · In this work, the effect of pressure on the electronic band structure, partial density of states (PDOS), and the band gap of the four phases of ZnO, namely B4 (wurtzite), B3 (zinc-blende), B1 (rocksalt) and B2 (CsCl-type), has been investigated using the plane-wave pseudo-potential code CASTEP with three different schemes: the generalized ...

Jul 11, 2019 · The partial density of states (PDOS) can provide the information on the strain modulation of band gap. Moreover, PDOS is strongly dependent on the bond lengths and bond angles, while the approximate orbital energies are closely related to PDOS .

Apr 30, 2021 · PDOS, band gaps and work functions were predicted for three kinds of 2D WO 3 nano-layers before and after ten gases adsorbed. WO 3 nanosheets could be a highly sensitive and selective work function changed sensor for HCHO, O 2, H 2 S, NO and NH 3.

1 day ago · The valence band maximum (VBM) resides at the F point, while the conduction band minimum (CBM) is located at the B point, confirming the indirect nature of the bandgap (Fig. 4a). PDOS analysis demonstrates that the VBM is primarily composed of sulfur p-orbitals, with minor contributions from germanium (Ge) s- and p-orbitals (Fig. 4b).

Dec 13, 2023 · A band gap is a key element to describe electron transition in semiconductors and insulators. The electronic band structures in the Brillouin zone are plotted using GGA-PBE approximations for both pure and Sr-doped PBTiO 3 as shown in Fig. 4.

Oct 25, 2021 · The nature of the band gap is changed from indirect to direct with Li-doping and remains same for Mg- and Be-doping and reason of band gap engineering is explained with PDOS, TDOS and elemental PDOS. The optical properties of pure and doped SrZrO3 are correlated with their electronic properties.