相关论文: Bandgap engineering of Cd1-xSrxO

The optical conductivity $\sigma_{1}(\omega)$ of Eu$_{1-x}$Ca$_{x}$B$_{6}$ has been obtained from reflectivity and ellipsometry measurements for series of compositions, $0\leq x\leq 1$. The interband part of $\sigma_{1}(\omega) $ shifts…

We have measured soft x-ray photoemission and O 1{\it s} x-ray absorption spectra of Ca$_{1-x}$Sr$_x$RuO$_3$ thin films prepared {\it in situ}. The coherent and incoherent parts have been identified in the bulk component of the…

We establish simple quantitative criterium for the search of new dielectric materials with high values of the refractive index in the visible range. It is demonstrated, that for light frequencies below the band gap the latter is determined…

We have calculated formation enthalpies, band gaps, and natural band alignment for $\rm MgO_{1-x}S_{x}$ alloys by first principles calculation based on density functional theory. The calculated formation enthalpies show that the $\rm…

BiVO3F is a promising material used in solar energy conversion systems. Here, we first report the calculated structural, electronic, and surface reaction properties using PBE and hybrid density functionals. We found it is a direct band gap…

The normal state optical conductivity is calculated for a layered metal with two layers per unit cell coupled through a transverse hopping matrix element $t_\perp$. The optical response involves an interband term in addition to the more…

In this study, using the density functional theory, we have investigated the bulk physical properties like structural, electronic band structure, elastic properties, thermal properties, optical properties and bonding features of AlPO4…

Inorganic lead halide perovskites are promising candidates for optoelectronic applications, due to their bandgap tunability, high photoluminescence quantum yield, and narrow emission line widths. In particular, they offer the possibility to…

The band alignment in ZnO/GaN and related heterostructures are crucial for the uses in solar harvesting technology. Here, we report our density functional calculations of the band alignment and optical properties of ZnO/GaN and…

SrHfO3 is a potential dielectric material for metal-oxide-semiconductor (MOS) devices. SrHfO3/GaAs interface has attracted attention due to its unique properties. In this paper, the interface properties of (001) SrHfO3/GaAs are investigated…

For a wide class of technologically relevant compound III-V and II-VI semiconductor materials AC and BC mixed crystals (alloys) of the type A(x)B(1-x)C can be realized. As the electronic properties like the bulk band gap vary continuously…

Oxygen adsorption onto Ru (10 bar 1 0) results in the formation of two ordered overlayers, i.e. a c(2 times 4)-2O and a (2 times 1)pg-2O phase, which were analyzed by low-energy electron diffraction (LEED) and density functional theory…

In this work, the energy band structures of BGaN and BAlN alloys are systematically studied through first-principles calculation using HSE hybrid density functional theory by MedeA-VASP. Direct-indirect bandgap transition of BGaN alloys at…

High-dielectric constant and wide band gap oxides have important technological applications. The crystalline oxide polymorphs having lattice constant compatibility to silicon are particularly desirable. One recently reported candidate is…

We have investigated the electronic structure of Ba$_5$AlIr$_2$O$_{11}$ within the density functional theory using the generalized gradient approximation while considering strong Coulomb correlations in the framework of the fully…

The electronic structure of Sr0.35CoO2, structurally analogous to the layered NaxCoO2, has been evaluated using the local spin density approximation (LSDA). We find that evident c-dispersions appear in both the e'g and a1g Co-derived bands,…

In this work, we investigate and compare the electronic structures of SrTiO3 and KTaO3 under ultraviolet (UV) light induced electron doping. Using angle-resolved photoemission spectroscopy (ARPES), the evolution of the surface electronic…

Strong compositional-dependent elastic properties have been observed theoretically and experimentally in Ti$_{1-x}$Al$_x$ N alloys. The elastic constant, C$_{11}$, changes by more than 50% depending on the Al-content. Increasing the…

We analyze the effects of sp^2/sp^3 bond-aspect ratio on the transport properties of amorphous carbon quasi-1D structures where structural disorder varies in a very non-linear manner with the effective bandgap. Using a tight-binding…

Colossal optical anisotropy in the entire visible spectrum is crucial for advanced photonic applications, enabling precise light manipulation without optical loss across a broad spectral range. Here, we demonstrate that CuAlO2 exhibits…