相关论文: Drastic changes of electronic structure and crysta…
First-principles calculations based on density functional theory (DFT) and the pseudopotential method have been used to study the stoichiometric and reduced SnO2 (110) surface. The ionic relaxations are found to be moderate for both the…
We build a theoretical model for the electronic properties of the two-dimensional (2D) electron gas that forms at the interface between insulating SrTiO$_3$ and a number of polar cap layers, including LaTiO$_3$, LaAlO$_3$, and GdTiO$_3$.…
Understanding the interatomic bonding and electronic properties of two-dimensional (2D) materials is crucial for preparing high-performance 2D semiconductor materials. We have calculated the band structure, electronic properties, and…
We investigate the evolution of the electronic structure in SrRu_(1-x)Ti_xO_3 as a function of x using high resolution photoemission spectroscopy, where SrRuO3 is a weakly correlated metal and SrTiO3 is a band insulator. The surface spectra…
Phonon density of states calculation shows that a new TiO2 polymorph with tridymite structure is mechanically stable. Enthalpies of 9 TiO2 polymorphs under different pressure are presented to study the relative stability of the TiO2…
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…
Transition metal oxides are considered promising thermoelectric materials for harvesting high-temperature waste heat due to their stability, abundance and low toxicity. Despite their typically strong ionic character, they can exhibit…
SiAlON is a prominent example of systems suitable as hosts for creating materials for light-emitting diodes (LEDs). In this work, the electronic structure of a series of semiordered and disordered SiAlON systems is investigated by means of…
By means of the first-principles calculations combined with the tight-binding approximation, the strain-induced semiconductor-semimetal transition in graphdiyne is discovered. It is shown that the band gap of graphdiyne increases from 0.47…
Amorphous a-SiO2 host-matrices were implanted with Sn-ions with and without posterior thermal tempering at 900 {\deg}C for 1 hour in ambient air. X-ray photoelectron spectroscopy analysis (XPS core-levels, XPS valence band mapping),…
Cobalt and manganese ions are implanted into SiO$_2$ over a wide range of concentrations. For low concentrations, the Co atoms occupy interstitial locations, coordinated with oxygen, while metallic Co clusters form at higher implantation…
The 2-dimensional electron system at the interface between LaAlO$_{3}$ and SrTiO$_{3}$ has several unique properties that can be tuned by an externally applied gate voltage. In this work, we show that this gate-tunability extends to the…
Controlled variation of the electronic properties of 2D materials by applying strain has emerged as a promising way to design materials for customized applications. Using first principles density functional theory calculations, we show that…
The electronic structure modifications of WSe2 upon NO2-adsorption at room and low temperatures were studied by means of photoelectron spectroscopy. We found only moderate changes in the electronic structure, which are manifested as an…
The prospects of scaling current photovoltaic technologies to terawatt levels remain uncertain. All-oxide photovoltaics could open rapidly scalable manufacturing routes, if only oxide materials with suitable electronic and optical…
In a theoretical study we investigate the electronic structure and the band gap of the inverse spinel ferrite NiFe2O4. The experimental optical absorption spectrum is accurately reproduced by fitting the Tran-Blaha parameter in the modified…
Manganese-doped tin telluride, Sn(1-x)Mn(x)Te, initially investigated as diluted magnetic semiconductor, has recently attracted considerable attention as a prospective thermoelectric material. The introduction of Mn was found to modify the…
IV-VI semiconductor SnSe has been known as the material with record high thermoelectric performance.The multiple close-to-degenerate valence bands in the electronic band structure has been one of the key factors contributing to the high…
Topological electronic structures are key to the topological classification of quantum materials and play an important role in their physical properties and applications. Recently, SnSe has attracted great research interests due to its…
We investigated the metal-insulator transition for epitaxial thin films of the perovskite CaFeO3, a material with a significant oxygen ligand hole contribution to its electronic structure. We find that biaxial tensile and compressive strain…