相关论文: Newly synthesized Ti5Al2C3: Electronic and optical…
Semiconducting transition metal dichalcogenides (TMDs) are promising for flexible high-specific-power photovoltaics due to their ultrahigh optical absorption coefficients, desirable band gaps and self-passivated surfaces. However,…
Next-generation nano and quantum devices have increasingly complex 3D structure. As the dimensions of these devices shrink to the nanoscale, their performance is often governed by interface quality or precise chemical or dopant composition.…
We present the optical reflectance and conductivity spectra for non-oxide antiperovskite superconductor $MgCNi_{3}$ at different temperatures. The reflectance drops gradually over a large energy scale up to 33,000 cm$^{-1}$, with the…
The optical and electronic properties of crystalline Li2TeO3, which is a tellurite glass, is studied in the framework of density functional theory (DFT) implemented software SIESTA. The material has monoclinic symmetrized structure and the…
The structural electronic and optical properties of intermetallic compound MgRh were investigated by using the ab-initio technique from CASTEP code. In this study we have carried out the pseudo-potential plane-wave (PP-PW) method based on…
Halide perovskites have been extensively studied as materials of interest for optoelectronic applications. There is a major emphasis on ways to tailor the stability, defect behavior, electronic band structure, and optical absorption in…
We have measured dielectric properties of Ca$_{1+x}$Cu$_{3-x}$Ti$_4$O$_{12}$ ($x$ = 0, 0.1, 0.5, 1, 1.5, 2, 2.9 and 3), and have found that Ca$_2$Cu$_2$Ti$_4$O$_{12}$ (a composite of CaCu$_3$Ti$_4$O$_{12}$ and CaTiO$_3$) exhibits a high…
Hybrid organic-inorganic halide perovskites have emerged as a disruptive new class of materials, exhibiting optimum properties for a broad range of optoelectronic applications, most notably for photovoltaics. The first report of highly…
The design and fabrication of a metal-dielectric-metal absorber that achieves strong absorption from the ultraviolet (UV) to the near-infrared (near-IR) spectrum are presented. The proposed nanostructure consists of a periodic titanium (Ti)…
Structural and optoelectronic properties of {\alpha}, \{beta}, {\gamma} phases of calcium titanate are studied with the implementation of first-principles quantum-chemical calculations in the framework of DFT. When optimizing the geometry,…
The dielectric properties of Bi$_2$Te$_3$, a layered compound crystallizing in a rhombohedral structure, are investigated by means of first-principles calculations at the random phase approximation level. A special attention is devoted to…
Two approaches (micro- and macro- investigations) are used to determine the dimension dependences of the optical parameters of the nanometer-scale layers of materials. It is shown that both an index of refraction and coefficient of…
In search of a reliable methodology for the prediction of light absorption and emission of Ce$^{3+}$-doped luminescent materials, 13 representative materials are studied with first-principles and semiempirical approaches. In the…
The optical properties of layered tungsten ditelluride have been measured over a wide temperature and frequency range for light polarized in the $a$-$b$ planes. A striking low-frequency plasma edge develops in the reflectance at low…
First-principles calculations have been conducted to study the structural, vibrational and dielectric properties of {\beta}-Si3N4. Calculations of the zone-center optical-mode frequencies (including LO-TO splittings), Born effective charge…
In this report we present an investigation of the optical properties and band structure calculations for the photonic structures based on the functional materials- ferroelectrics. A theoretical approach to the optical properties of the 2D…
First principles pseudopotential calculations have been performed for the first time to investigate the phonon dispersion, thermodynamic and optical properties including charge density, Fermi surface, Mulliken population analysis,…
In this work, we have studied the structural, elastic, mechanical, electronic, bonding, acoustic, thermal and optical properties of TaX (X = P, As) in detail via first-principles method using the density functional theory. A comprehensive…
Composite oxides have been indeed proved to be valuable materials in optoelectronic applications. The combination of indium oxide and gallium oxide and other materials can lead to enhanced optical and electronic properties, making them…
The electronic band structures and optical properties of cubic, tetragonal, and monoclinic phases of HfO2 are calculated using the first-principles linear augmented plane-wave method, within the density functional theory and generalized…