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+.

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.

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 …

Apr 7, 2016 · Band gap reduction enhances visible light absorption but shortens carrier life by recombining carriers. The competition of these two effects determines the catalytic performance of TiO 2.

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 ...

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.

Set-up band structure, projected density of states (PDOS) and effective mass calculations for bulk Si and SiO 2 (quartz) using Density Functional Theory (DFT). Analyze obtained results.

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.

Feb 7, 2025 · These charged species are directly linked to the reactivity and sensitivity of SnO 2-based materials, as they interact with oxygen vacancies to stabilize adsorption configurations and influence electronic states within the band gap. PDOS analyses highlight the electronic interactions between adsorbed oxygen species and surface tin atoms ...

Also, the density of states (DOS), projected density of states (PDOS), local density of states (LDOS), local valence band maximum (LVBM), local conduction band minimum (LCBM) and local band gap can be calculated. Please note that all methods in this …