Electronic correlations in epitaxial CrN thin film.

Chromium nitride (CrN) spurred enormous interest due to its coupled magnetostructural and unique metal-insulator transition. The underneath electronic structure of CrN remains elusive. Herein, the electronic structure of epitaxial CrN thin film has been explored by employing resonant photoemission spectroscopy (RPES) and X-ray absorption near edge spectroscopy study in combination with the first-principles calculations. The RPES study indicates the presence of a charge-transfer screened 3[Formula: see text] ([Formula: see text]: hole in the N-2[Formula: see text]) and 3[Formula: see text] final-states in the valence band regime. The combined experimental electronic structure along with the orbital resolved electronic density of states from the first-principles calculations reveals the presence of Cr(3[Formula: see text])-N(2[Formula: see text]) hybridized (3[Formula: see text]) states between lower Hubbard (3[Formula: see text]) and upper Hubbard (3[Formula: see text]) bands with onsite Coulomb repulsion energy (U) and charge-transfer energy ([Formula: see text]) estimated as [Formula: see text] 4.5 and 3.6 eV, respectively. It verifies the participation of ligand (N-2[Formula: see text]) states in low energy charge fluctuations and provides concrete evidence for the charge-transfer ([Formula: see text]U) insulating nature of CrN thin film.

Growth of highly conducting MoS2-xNx thin films with enhanced 1T' phase by pulsed laser deposition and exploration of their nanogenerator application.

High-quality growth of MoS2-xNx films is realized on single-crystal c-Al2O3 substrates by the pulsed laser deposition (PLD) in ammonia rendering highly stable and tunable 1T'/2H biphasic constitution. Raman spectroscopy reveals systematic enhancement of 1T' phase component due to the incorporation of covalently bonded N-doping in MoS2 lattice, inducing compressive strain. Interestingly, the film deposited at 300 mTorr NH3 shows ∼80% 1T' phase. The transport measurements performed on MoS2-xNx films deposited at 300 mTorr NH3 display very low room temperature resistivity of 0.03 mΩ-cm which is 100 times enhanced over the undoped MoS2 grown under comparable conditions. A triboelectric nanogenerator (TENG) device containing biphasic MoS2-xNx film as an electron acceptor exhibits a clear enhancement in the output voltage as compared to the pristine MoS2. Device architecture, p-type N doping in MoS2 lattice, favorably increased work-function, multiphasic component of MoS2, and increased surface roughness synergistically contribute to superior TENG performance.

The Mystery behind Dynamic Charge Disproportionation in BaBiO3.

BaBiO3(BBO) is known to be a valence-skipping perovskite, which avoids the metallic state through charge disproportionation (CD), the mechanism of which is still unresolved. A novel mechanism for CD is presented here in the covalent limit using a molecular orbital (MO) picture under two scenarios: (case i) Bi 6sp-O 2p and (case ii) Bi 6p-O 2p hybridizations that favor 5+ and 3+ states, respectively. The proposed model is further validated by using a combinatorial approach of X-ray spectroscopic experiments and first-principle calculations. The bulk X-ray photoemission spectrum reveals that, at room temperature, the CD is dynamic in nature, whereas, at 200 K, it approaches a quasi-static limit. Under compressive strain, the octahedral breathing mode is damped and drives the system to a quasi-static limit even at room temperature, giving rise to asymmetric CD.

Electronic Structure of Visible Light-Driven Photocatalyst δ-Bi11VO19 Nanoparticles Synthesized by Thermal Plasma.

Size confinement for tailoring of electronic structures can in principle be explored for enhancement of photocatalytic properties. In the present work, vanadium-doped bismuth oxide nanoparticles, with an average particle size of 36 nm, are synthesized for the first time, using the thermal plasma method, in large scale with high yield to explore for photocatalytic applications. The electronic and crystallographic structures of the sample are studied experimentally and theoretically. Systematic investigations of the electronic structure of the fluorite type cubic phase of Bi11VO19 nanoparticles are reported for the first time. Enhancement is observed in the photocatalytic activity as compared to other delta phases of bismuth vanadate. The valence band is found to comprise mainly of O 2p states, whereas the conduction band arises from V 3d states giving rise to a band gap value of 2.26 eV. Absence of excess O in δ-Bi2O3 results in shrinking of the band gap because of O 2p, Bi 6s and 6p states from the surrounding atoms at doping sites. Bi11VO19 nanoparticles show an efficient visible light absorption and exhibit excellent photodegradation properties of methylene blue solution under visible light irradiation.