Related papers: Enhancement of light absorption and oxygen vacancy…
The doping induced insulator-metal transition in $La_{1-x}Sr_{x}TiO_{3}$ is studied using the ab-initio LDA+DMFT method. Combining the LDA bandstructure for the actual, distorted structure found recently with multi-orbital DMFT to treat…
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…
Epitaxial thin films of Fe doped SrTiO3 have been studied by the use of resonant photoemission. This technique allowed to identify contributions of the Fe and Ti originating electronic states to the valence band. Two valence states of iron…
CeO2 and Ce0.9Zr0.1O2 are prepared from the sol-gel method to investigate and compare their electrochemical properties for supercapacitor applications. Structural, morphological, and elemental studies have been done for CeO2 and…
The oxygen vacancy formation energy ($\Delta E_{vf}$) governs defect dynamics and is a useful metric to perform materials selection for a variety of applications. However, density functional theory (DFT) calculations of $\Delta E_{vf}$ come…
In the quest of green energy, Solid Oxide Fuel Cells (SOFC) have drawn considerable attention for chemical-to-electric energy conversion. In the present paper, we report an enhancement of ionic conductivity in Cu2P2-xVxO7 by vanadium…
We report on optical properties of reduced BaTiO3-d at different doping levels including insulating and metallic samples. In all the samples, including metallic one, we observe structural phase transitions from the changes in the…
The development of efficient photoelectrodes via defect engineering of wide-band gap metal oxides has been the prime focus for many years. Specifically, the effect of carbon defects in wide-band gap metal oxides on their performance in…
Using first-principles atomistic simulations, we study the response of atomically-thin layers of transition metal dichalcogenides (TMDs) - a new class of two-dimensional inorganic materials with unique electronic properties - to electron…
We have investigated the impact of toxic N2O gas upon structural and electronic properties of 2D MoSe2 monolayer using DFT approach. In this work, as a result of N2O gas absorption, charge transfer, band gap and density of states (DOS) are…
We study the effects of electron-electron interactions and hole doping on the electronic structure of Cu-doped NaFeAs using the density functional theory plus dynamical mean-field theory (DFT+DMFT) method. In particular, we employ an…
We report a globally reversible effect of electronic tuning on the magnetic phase diagram in CeCoIn_{5} driven by electron (Pt and Sn) and hole (Cd, Hg) doping. Consequently, we are able to extract the superconducting pair breaking…
Sn-based perovskites as low-toxic materials are actively studied for optoelectronic applications. However, their performance is limited by $p$-type self-doping, which can be suppressed by substitutional doping on the cation sites. In this…
We present a simplified density functional theory (DFT) method to com- pute vertical electron and hole attachment energies to frontier orbitals of molecules absorbed on insulating films supported by a metal substrate. The adsorbate and the…
The present work reports synthesis, as well as a detailed and careful characterization of structural, magnetic, and dielectric properties of differently tempered undoped and doped CaCu3Ti4O12 (CCTO) ceramics. For this purpose, neutron and…
Charge density waves (CDWs) in transition metal dichalcogenides are the subject of growing scientific interest due to their rich interplay with exotic phases of matter and their potential technological applications. Here, using density…
Effect of uncompensated Ga-V co-doping on structural phase transition, grain growth process and optical properties of TiO2 is reported here. Inhibition of phase transition due to co-doping is confirmed by X-ray diffraction measurement.…
Semiconducting two-dimensional (2D) antiferromagnetic (AFM) transition-metal thiophosphates (MPS3) offer promising opportunities for spintronic applications due to their highly tunable electronic properties. While alloying and intercalation…
Scalable substitutional doping of two-dimensional (2D) transition metal dichalcogenides (TMDCs) is a prerequisite to developing next-generation logic and memory devices based on 2D materials. To date, doping efforts are still nascent. Here,…
Transition metal oxides have generated significant interest for their potential as catalysts for the oxygen evolution reaction (OER) in alkaline environments. Iron and nickel-based perovskite oxides have proven particularly promising, with…