Related papers: Electronic Structure Modulation from Configuring A…
We investigate band gaps, equilibrium structures, and phase stabilities of several bulk polymorphs of wide-gap oxide semiconductors ZnO, TiO2,ZrO2, and WO3. We are particularly concerned with assessing the performance of hybrid functionals…
A first-principles atomic orbital-based electronic structure method is used to investigate the low index surfaces of rutile Titanium Dioxide. The method is relatively cheap in computational terms, making it attractive for the study of oxide…
Charge transfer in type-II heterostructures plays important roles in determining device performance for photovoltaic and photocatalytic applications. However, current theoretical studies of charge transfer process don't consider the effects…
We present detailed first-principles calculations for the normal state electronic properties of the high T$_C$ superconductor Bi$_2$Sr$_2$CaCu$_2$O$_8$, by means of the linearized augmented plane wave (LAPW) method within the framework of…
Rutile RuO$_2$ has attracted significant interest due to its putative unconventional electronic and magnetic properties and its proximity to superconductivity. However, the measurement and interpretation of its electronic structure has been…
TiO2 is a wide band-gap semiconductor that has been intensively investigated for photocatalysis and water-spiting. However, weak light absorption in the visible region of the spectrum poses stringent limitation to its practical application.…
The coexistence of semiconducting (2H) and metallic (1T) phases of MoS$_{2}$ monolayers have further pushed their strong potential for applications in the next generation of electronic devices based on the two-dimensional lateral…
The two-dimensional electron gas found at the surface of SrTiO$_3$ and related interfaces has attracted significant attention as a promising basis for oxide electronics. In order to utilize its full potential, the response of this 2DEG to…
We present the GGA+U calculations to investigate the electronic structure and visible light absorption of the N, B-codoped anatase TiO2. The NsBi (substitutional N, interstitial B) codoped TiO2 produces significant Ti 3d and N 2p mid-gap…
Dynamic optical metasurfaces with ultrafast temporal response, i.e., spatiotemporal optical metasurfaces, provide attractive solutions and open fascinating perspectives for modern highly integrated optics and photonics. In this work,…
Inverse design of metasurfaces for the joint optimization of optical modulation and algorithmic decoding in computational optics presents significant challenges, especially in applications such as hyperspectral imaging. We introduce a…
In the present work, extended Argon ion bombardment was used to modify anatase TiO2 nanotube (NTs) layers. In situ X-ray photoelectron spectroscopy revealed a high content of sub-oxide formed (Ti3+, Ti2+ states) in the nanotube layers.…
Nanomaterial surface states can effectively modify or even dominate their physical and chemical properties due to large surface-to-volume ratios. Such surface effects are highly dependent on particle size and ligand coverage, yet the…
Reducing coating thermal noise in future gravitational-wave detectors requires identifying the atomic motifs that control mechanical loss in amorphous optical coatings. We combine grazing-incidence X-ray pair distribution function…
An efficient modulation of backscattered energy is one of the key requirements for enabling efficient wireless communication channels. Typical architectures, being based on either electronically or mechanically modulated reflectors, cannot…
High-index dielectric subwavelength structures and metasurfaces are capable of enhancing light-matter interaction by orders of magnitude via geometry-dependent optical resonances. This enhancement, however, comes with a fundamental…
This topical review focuses on the recently active debate on the band alignment between two polymorphs of TiO$_2$, rutile and anatase. A summary is given to the popular methods for measurement and calculation of band alignment between…
Earth-abundant materials exhibiting Mie resonances across the visible and near-infrared offer opportunities for efficient and sustainable sensing, thermal regulation, and sunlight harvesting. For anatase TiO$_2$, a broadband optical and…
Strain engineering can modulate the material properties of two-dimensional (2D) semiconductors for electronic and optoelectronic applications. Recent theory and experiments have found that uniaxial tensile strain can improve the electron…
Oxygen vacancies created in anatase TiO2 by UV photons (80 - 130 eV) provide an effective electron-doping mechanism and induce a hitherto unobserved dispersive metallic state. Angle resolved photoemission (ARPES) reveals that the…