相关论文: Bandgap engineering of Cd1-xSrxO

A theoretical study of Al(1-x)Ga(x)N, based on full-potential linearized augmented plane wave method, is used to investigate the variations in the bandgap, optical properties and non-linear behavior of the compound with the variation of Ga…

The bandgap energy values for the ferroelectric BaTiO3-based solid solutions with isovalent substitution Ba1-x SrxTiO3, BaZrxTi1-xO3 and BaSnxTi1-xO3 were determined using diffuse reflectance spectra. While the corresponding unit cell…

A first-principles study has been performed to evaluate the electronic and optical properties of wurtzite Zn1-xCdxO up to x=0.25. We have employed the Perdew-Burke-Ernzerhof (PBE) form of generalized gradient approximation within the…

In this work, the structural, electrical, and optical properties of bilayer SiX (X= N, P, As, and Sb) are studied using density functional theory (DFT). Five different stacking orders are considered for every compound and their structural…

The electronic structure of crystalline CdTe, CdO, $\alpha$-TeO$_2$, CdTeO$_3$ and Cd$_3$TeO$_6$ is studied by means of first principles calculations. The band structure, total and partial density of states, and charge densities are…

Electronic band structure and optical properties of zinc monochalcogenides with zinc-blende- and wurtzite-type structures were studied using the ab initio density functional method within the LDA, GGA, and LDA+U approaches. Calculations of…

The band structure of (ZnxCd1-x)3P2 alloy system is considered within the framework of Kildal's band model. Frequency dependencies of real and imaginary parts of dielectric function were received and analyzed in terms of direct band to band…

The optical properties of silicon can be greatly tuned by applying strain and opening new perspectives, particularly in applications where infrared is key. In this work, we use a recent model for the indirect light absorption of silicon and…

Direct energy bandgap materials are crucial for the efficient optoelectronics devices. Therefore, the investigation of new direct gap materials is important. In the present work, two novel d-metal sulfides Sc2CdS4 and Y2CdS4 compounds are…

Materials combining both a high refractive index and a wide band gap are of great interest for optoelectronic and sensor applications. However, these two properties are typically described by an inverse correlation with high refractive…

The electronic, structural, optical, and thermoelectric properties of the Cs2O cubic structure have been investigated using density functional theory (DFT). The calculations utilize a full relativistic version of the full-potential…

Large bandgap insulators are considered promising for applications such as photocatalysts, dielectric resonators and interference filters. Based on synchrotron X-ray diffraction, diffuse reflectance measurement and density functional…

This study presents a comprehensive first-principles investigation of the structural, electronic and optical properties of monolayer \ch{Mo_{1-x}W_xS2} alloys, systematically exploring the full compositional range ($x=0$ to $1$) using…

Direct bandgap bulk materials are very important for the optical applications. It is therefore important to predict new materials with the desired properties. In the present work, density functional theory is applied to study different…

We report density functional theory (DFT) band structure calculations on the transparent conducting oxides CuAlO2, CuGaO2, CuInO2 and CuCrO2. The use of the hybrid functional sX-LDA leads to considerably improved electronic properties…

The nonlinear optical properties and electro-optic effects of some oxygen-octahedric ferroelectrics are studied by the density functional theory (DFT) in the local density approximation (LDA) expressions based on first principle…

Semiconductor superlattices have found widespread applications in electronic industries. In this work, short-period superlattice structure (SLs) composed of CdO and MgO layers was grown using the plasma-assisted molecular beam epitaxy…

The structural, electronic, and dielectric (optical) properties of graphene-like 2D MgO monolayer have been explored through first-principles calculations under bi-axial tensile and compressive mechanical strain within a range of -10% to…

Unlike other II-VI semiconductors, CdO-based transparent oxide has great potential application for the fabrication of many optoelectronic devices. In this work, we study the growth of CdxMg1-xO alloys on m- and on c-plane sapphire…

We study the dielectric function of CuBr$_\mathrm{x}$I$_{1-\mathrm{x}}$ thin film alloys using spectroscopic ellipsometry in the spectral range between 0.7 eV to 6.4 eV, in combination with first-principles calculations based on density…