Related papers: Engineering Electrochromism in Ni-Deficient NiO th…
Defect engineering using self-doping or creating vacancies in polycrystalline oxide based materials has profound influence on optical absorption, UV photo detection, and electrical switching. However, defects induced semiconducting oxide…
We study mechanisms of control of charge state and concentration of different point defects in doped insulating crystals. The approach is based on the density functional theory calculations. We apply it to the problem of obtaining of…
XAFS studies of Ni-doped Ba$_{1-x}$Sr$_x$TiO$_3$ solid solution reveal that the Ni oxidation state changes from 4 in SrTiO$_3$ to 2.5 in BaTiO$_3$ when varying $x$. This change is accompanied by a noticeable change in the interatomic Ni-O…
Doping lithium-ion battery electrode materials LiMO$_2$ (M = Co, Ni, Mn) with impurities has been shown to be an effective way to optimize their electrochemical properties. Here, we report a detailed first-principles study of layered oxides…
The understanding of depletion layers is of major importance to control the optical and electronic properties of metal oxide (MO) nanocrystals (NCs). Here, we show that depletion layer engineering is the main mechanism of photodoping of MO…
Band gap engineering of oxide semiconductors through doping is critical for photocatalysis and optoelectronics, yet the combinatorial space of dopant elements, substitution sites, and co-doping combinations far exceeds typical density…
Using \emph{ab initio} band structure and DFT+dynamical mean-field theory methods we examine the effects of electron-electron interactions on the electronic structure, magnetic state, and structural phase stability of the recently…
NiO/ZnO-based thin films, including single-layer and heterostructure configurations, were synthesized to investigate the influence of stacking order on their electrochemical performance for supercapacitor applications. To improve the…
We synthesized the pure and co-doped titanium dioxide (TiO$_2$) electrodes via spin coating. We examined the optical and electronic properties of as-prepared thin film electrodes with co-doping of transition metals and non-metals. The…
Strontium titanate (SrTiO3) is widely used as a promising photocatalyst due to its unique band edge alignment with respect to the oxidation and reduction potential corresponding to oxygen evolution reaction (OER) and hydrogen evolution…
We study the electronic and magnetic structure of carbon and nitrogen impurities and interstitials in rutile TiO${_2}$. To this end we perform \textit{ab-initio} calculations of a 48-atom supercell employing the VASP code. In order to…
Tuning the valence state and electronic structure of catalytically active sites is crucial for improving Fenton and Fenton-like reactions, which rely on the efficient activation of the H2O2 molecule. Pure TiO2, however, has inadequate…
We report a detailed first-principles study of doping in Li$_2$MnO$_3$, in both the dilute doping limit and heavy doping, using hybrid density-functional calculations. We find that Al, Fe, Mo, and Ru impurities are energetically most…
Motivated by the recent discovery of superconductivity in the infinite-layer (Sr,Nd)NiO$_2$ films with Sr content $x \simeq0.2$ [Li et al., Nature (London) \textbf{572}, 624 (2019)], we examine the effects of electron correlations and…
Electron- and hole-doped La$_2$CoMnO$_6$(LCMO) are investigated using first principles DFT calculations. Hole and electron doping are achieved respectively by introducing Sr$^{2+}$ at La$^{3+}$ sites and by inducing O-site vacancies in…
Angle-resolved photoemission spectroscopy (ARPES) reveals effects of electron doping, which is realized by Co and Ni substitution for Fe in FeTe$_{1-y}$Se$_{y}$ (y$\sim$0.35) superconductor. The data show consistent band shifts as well as…
Using the hybrid density functional theory and \textit{ab initio} atomistic thermodynamics, we report monodoping of non-metal (N) or metal (Mn) in SrTiO$_3$ can induce visible light absorption, but none of them are suitable to ameliorate…
Battery electrode surfaces are generally coated with electronically insulating solid films of thickness 1-50 nm. Both electrons and Li+ can move at the electrode-surface film interface in response to the voltage, which adds complexity to…
Substitution of La by Sr in the 25% Ni doped charge transfer insulator LaFeO3 creates structural changes that inflect the electrical conductivity caused by small polaron hopping via exchange interactions and charge transfer. The…
The crystal structure of MoS$_2$ with strong covalent bonds in plane and weak Van der Waals interactions out of plane gives rise to interesting properties for applications such as solid lubrication, optoelectronics, and catalysis, which can…