Related papers: Electronic Structure Modulation from Configuring A…
We have studied the evolution of the structural modulation in epitaxial, c-axis oriented, Bi2Sr2-xLaxCuO6+d thin films when varying the La content x and for a given x as a function of oxygen content. A series of thin films with 0<x<0.8 have…
Photocatalytic reactions on TiO2 have recently gained an enormous resurgence because of various new strategies and findings that promise to drastically increase efficiency and specificity of such reactions by modifications of the titania…
Depositing disordered Al on top of SrTiO$_3$ is a cheap and easy way to create a two-dimensional electron system in the SrTiO$_3$ surface layers. To facilitate future device applications we passivate the heterostructure by a disordered…
We propose a systematic approach to obtain various forms of insulating titanium oxynitrides Ti$_{n}$N$_{2}$O$_{2n-3}$ and we conduct a detailed study on its $n=2$ case, Ti$_{2}$N$_{2}$O. We study the energetics and the electronic structures…
We introduce a generalizable, physics informed strategy for generating training data that enables a machine learning force field accurate over a broad range of twist angles and stacking layer numbers in moire systems. Applying this to…
Complex materials encompassing different phases of matter can display new photoinduced metastable states differing from those attainable under equilibrium conditions. These states can be realized when energy is injected in the material…
Titanium dioxide (TiO$_2$) plays a central role in the study of artificial photosynthesis, owing to its ability to perform photocatalytic water splitting. Despite over four decades of intense research efforts in this area, there is still…
Future cellular systems based on the use of millimeter waves will heavily rely on the use of antenna arrays both at the transmitter and at the receiver. For complexity reasons and energy consumption issues, fully digital precoding and…
In strongly correlated transition metal dichalcogenides, an intricate interplay of polaronic distortions, stacking arrangement, and electronic correlations determines the nature of the insulating state. Here, we study the response of the…
In this work, electronic structure of several doped TiO$_2$ anatase systems is computed using DFT+$U$. Effective masses of charge carriers are also computed to quantify how the dopant atoms perturb the bands of the host anatase material.…
Using {\em ab initio} density functional theory calculations, we characterize changes in the electronic structure of MoS$_{2}$ monolayers introduced by missing or additional adsorbed sulfur atoms. We furthermore identify the chemical and…
We propose that the machinability of hard ceramics can be improved by reversible electrochemical doping. On the example of TiO2, we show in a combined density functional theory-molecular dynamics computational study that a small amount of…
The electronic structure of Na2Ti2Sb2O, a parent compound of the newly discovered titanium-based oxypnictide superconductors, is studied by photon energy and polarization dependent angle-resolved photoemission spectroscopy (ARPES). The…
Recently, van der Waals heterostructure has attracted interest both theoretically and experimentally for their potential applications in photoelectronic devices, photovoltaic devices, plasmonic devices and photocatalysis. Inspired by this,…
In the present work we grow self-organized TiO2 nanotube arrays with a defined and controlled regular spacing between individual nanotubes. These defined intertube gaps allow to build up hierarchical 1D-branched structures, conformally…
Recent advances in emerging atomically thin transition metal dichalcogenide semiconductors with strong light-matter interactions and tunable optical properties provide novel approaches for realizing new material functionalities. Coupling…
2D heterostructures are more than a sum of the parent 2D materials, but are also a product of the interlayer coupling, which can induce new properties. In this paper we present a method to tune the interlayer coupling in Bi2Se3/MoS2 2D…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
We present self-consistent ab-initio total-energy and electronic-structure calculations on stoichiometric and non-stoichiometric TiO2 (110) surfaces. Scanning tunneling microscopy (STM) topographs are simulated by calculating the local…
Transition-metal-dichalcogenides own a variety of structures as well as electronic properties which can be modulated by structural variations, element substitutions, ion or molecule intercalations, etc. However, there is very limited…