Room temperature d ferromagnetism in nitrogen doped WO3 for spintronic applications: A first-principles study

Synergy of Oxygen Vacancies and Acid Sites on N-Doped WO3 Nanobelts for Efficient C–C Coupling Synthesis of Benzoin Isopropyl Ether

“…The slight difference in the band gap of the WO 3 photocatalysts suggests almost a similar light absorption capacity threshold (see Figure e). However, the visible absorbance is highly different and the improved visible absorption capacity can be due to the introduction of V O s and N-doping. , The DFT calculations for various types of WO 3 structures were performed to illustrate the effects of nitrogen doping and the oxygen vacancy on the band structure of WO 3 with the (001) facet exposed. The results are shown in Figures S11–S17.…”

“…However, the visible absorbance is highly different and the improved visible absorption capacity can be due to the introduction of V O s and N-doping. 34,61 The DFT calculations for various types of WO 3 structures were performed to illustrate the effects of nitrogen doping and the oxygen vacancy on the band structure of 5b), however, is not further improved with the enhancement of visible absorption capacity, which indicates that light absorption capacity is not the key factor in photocatalytic activities. The difference in the band structure can be a crucial factor in photocatalytic activity.…”

“…60 The Tauc plots shown in Figure 6c reveal that the band gaps of PW, WO, WOH-1, WOH-3, and WOH-5 are 2.04, 2.21, 2.22, 2.02, and 2.20 eV, respectively. The slight change in the band gap of WO 3 photocatalysts can be attributed to the variation of different amounts of V O s. In addition, it has been proved that the doped nitrogen in the bulk of WO 3 also adjusted the electronic properties and the band structure, 61 leading to improved separation efficiency of charge carriers. The conduction band (CB) can be revealed by the Mott−Schttoky plots.…”

Thermoelectric, mechanical, and pressure sustained half-metallic properties of BaInO3 perovskite for spintronics applications: DFT computation

“…In recent years, the concept of 'd 0 magnetism' establishes an unconventional way to realize ferromagnetism in compounds without transition metals and localized d-electrons. From the DFT studies of alkaline nitrides, C-doped Y 2 O 3, Ndoped WO 3 , NaMgO 3, ABeO 3 (A = Na, K), AZrO 3 (A = K, Rb, Cs) perovskites, the spin-polarization of 2p orbitals has been witnessed as a major cause for inducing ferromagnetism [34][35][36][37][38][39]. Also, several barium-based perovskites like BaSnO 3 , BaZrO 3 , BaMO 3 (M = Mg, Ca), and BaXO 3 (X = Np, Pu) possess a range of properties from high dielectric constant to half-metallicity [40][41][42][43][44].…”