相关论文: Bandgap engineering of Cd1-xSrxO

A first-principles study has been carried out to evaluate the electronic and optical properties of rutile Ti1-xCdxO2 as a possible photocatalytic material. It was found that Cd incorporation lead to the enhancement of p states in the top of…

The bandgap and band bowing parameter of semiconductor alloys are calculated with a fast and realistic approach. The method is a dielectric scaling approximation that is based on a scissor approximation. It adds an energy shift to the…

Alloying compound AX with another compound BX is widely used to tune material properties. For disordered alloys, due to the lack of periodicity, it has been challenging to calculate and study their material properties. Special quasi-random…

The topological behavior of heavy metal alloys opens a vast area for incredible research and future technology. Here, we extend our previous report about the superconducting properties of Sn0.4Sb0.6 along with the compositional variation of…

The structural, elastic, electronic and optical (x = 0) properties of doped Sn1-xBixO2 and Sn1-xTaxO2 (0 \leq x \leq 0.75) are studied by using the first-principles pseudopotential plane-wave method within the local density approximation.…

When the sulfur element is hyperdoped into crystalline silicon to a supersaturated density of 1020 cm-3, it can enhance the sub-bandgap light absorption of silicon from 0 to 70%, with the antireflection of surface dome structures. On the…

Sc-based III-nitride alloys were studied using Density Functional Theory with special quasi-random structures and were found to retain wide band gaps which stay direct up to x = 0.125 (ScxAl1-xN) and x = 0.375 (ScxGa1-xN). Epitaxial strain…

Here, we present a theoretical study in the context of photovoltaic (PV) and thermoelectric (TE) applications of ScAgC. The electronic, optical, and thermoelectric properties have been investigated systematically using density functional…

We present an experimental method to determine the refractive index of $Al_{x}Ga_{1-x}As$ (x = 0.0 - 0.5) from 300 K to 4 K across the 500 - 1100 nm wavelength range. The values are extracted from spectroscopically observed microcavity…

We observe significant effects of structural distortion on electronic and optical properties of CdGa_2X_4 (X = S, Se, Te) defect chalcopyrite. The calculation is carried out within Density functional theory based tight binding linear muffin…

The elastic properties of paramagnetic cubic B1 (c-) Cr1-xAlxN ternary alloys are studied using stress-strain and energy-strain methods within the framework of Density Functional Theory (DFT). A strong compositional dependence of the…

We study the modification of the electronic structure in the strong spin-orbit coupled Sr$_2$IrO$_4$ by epitaxial strain using density functional methods. Structural optimization shows that strain changes the internal structural parameters…

Single crystals of the perovskite-type $3d^{1}$ metallic alloy system Ca$_{1-x}$Sr$_x$VO$_3$ were synthesized in order to investigate metallic properties near the Mott transition. The substitution of a Ca$^{2+}$ ion for a Sr$^{2+}$ ion…

First-principles calculations based on Density functional theory (DFT) and Heyd, Scuseria and Ernzerhof (HSE) adopt PBE approximation-a new version of the generalized gradient approximation (GGA). It has studied lattice parameter,…

The complex theoretical and experimental studies of the band structure and the optical functions of the Cu2CdGeSe4 quaternary crystals are reported. The benchmark band structure calculations were performed using the first-principles…

In the present work, Cs aberration corrected and monochromated scanning transmission electron microscopy electron energy loss spectroscopy STEM-EELS has been used to explore experimental set-ups that allows bandgaps of high refractive index…

Delafossites are promising candidates for photocatalysis applications because of their chemical stability and absorption in the solar region of the electromagnetic spectrum. For example, CuAlO2 has good chemical stability but has a large…

We report synthesis of Cd substituted ZnO nanostructures (Zn1-xCdxO with x upto \approx .09) by high pressure solution growth method. The synthesized nanostructures comprise of nanocrystals that are both particles (~ 10-15 nm) and rods…

We report the complex dielectric function along and perpendicular to the IrO2 planes in the layered perovskite Sr2IrO4 determined by spectroscopic ellipsometry in the spectral range from 12 meV to 6 eV. Thin high quality single crystals…

We report very large bandgap enhancement in SrTiO3 (STO) films (fabricated by pulsed laser deposition below 800 {\deg}C), which can be up to 20% greater than the bulk value, depending on the deposition temperature. The origin is…