Related papers: Experimentally informed structure optimization of …
Amorphous silicon films prepared by electron beam evaporation have systematically and substantially greater atomic density for higher thickness, higher growth temperature, and slower deposition rate, reaching the density of crystalline Si…
The operation of organic optoelectronic devices relies notably on the bulk properties of compound molecular species, but even more so on the influence of interfaces thereof. The identification and characterization of elemental processes in…
Titanium dioxide (TiO2) is a key material in optoelectronic and energy conversion technologies, including solar cells and photocatalysis. However, integrating TiO2 into flexible or temperature-sensitive devices requires deposition…
We investigated the initial growth of TiTe$_2$ on Au(111) from sub-monolayer to multi-layer coverage by scanning tunneling microscopy (STM), low-energy electron diffraction intensity analysis (LEED-IV), and density functional theory (DFT).…
A detailed reexamination of the (110) surface structure of rutile TiO2 has been carried out using first-principles total-energy methods. This investigation is in response to a recent high-precision LEED-IV measurement revealing certain…
The genomics approach to materials, heralded by increasingly accurate density functional theory (DFT) calculations conducted on thousands of crystalline compounds, has led to accelerated material discovery and property predictions. However,…
Topological insulators (TIs) are exotic materials which have topologically protected states on the surface due to the strong spin-orbit coupling. However, a lack of ordered growth of TI thin films on amorphous dielectrics and/or insulators…
We present an efficient and general method to identify promising candidate configurations for thin-film oxides and to determine structural characteristics of (metastable) thin-film structures using ab initio calculations. At the heart of…
The growth of amorphous TiO2 and anisotropic-polycrystalline ZnO thin-films is studied by means of coarse-grained three-dimensional kinetic Montecarlo simulations under conditions typically encountered in Plasma Enhanced Chemical Vapor…
Inspired by nature, we investigate the short-range order effect on the physical properties of amorphous materials. Amorphous Al2O3 thin films exhibit a higher proportion of their 4-coordinated Al sites close to the surface, causing…
Over the past ten years, self-aligned TiO2 nanotubes have attracted tremendous scientific and technological interest due to their anticipated impact on energy conversion, environment remediation and biocompatibility. In the present…
Vanadium dioxide with metal-to-insulator transition (MIT) that is triggered by heat, current or light is a promising material for modern active THz/mid-IR metasurfaces and all-optical big data processing systems. Multilayer VO2-based active…
The evolution of titanyl-phthalocyanine (TiOPc) thin films on Ag(111) has been investigated using IRAS, SPA-LEED and STM. In the (sub)monolayer regime various phases are observed that can be assigned to a 2D gas, a commensurate and a…
Systematic exploration of amorphous ABC heterostructures revealed that nanoscale morphological modifications markedly improved their artificial bulk second-order susceptibility. These amorphous birefringent heterostructures were fabricated…
Titanium-based oxides are abundant, chemically stable, non-toxic, and highly versatile materials, with applications ranging from photovoltaics to catalysis. For rutile and anatase phases of Titanium dioxide (TiO2), the bandgap ranges from…
Substrate engineering provides an opportunity to modulate the physical properties of quantum materials in thin film form. Here we report that TiSe$_2$ thin films grown on TiO$_2$ have unexpectedly large electron doping that suppresses the…
The surface structure of SrTiO3(001) thin films homoepitaxially grown by PLD in step-flow mode was characterized using low temperature STM. It was found that one-dimensional (1D) TiOx-based nanostructures were formed on the thin film…
Configuring TiO2 into bicontinuous mesostructures greatly improves its photocatalytic efficiency. This is often ascribed to the expanded surface area. Yet, whether mesostructuring modulates TiO2's electronic structure and how that…
Choice of material is ubiquitous in integrated photonics to design device properties, whereas changing material composition is much less common. With phase matching as an additional objective, constraints in depositing and patterning thin…
The recent emergence of topological insulators (TI) has spurred intensive efforts to grow TI thin films on various substrates. However, little is known about how robust the topological surface states (TSS) are against disorders and other…