Related papers: Optical and electronic properties in ferroelectric…
We investigate numerically the impact of the electron-phonon scattering on the optical properties of a perovskite material (CH3NH3PbI3). Using non-equilibrium Green functions formalism, we calculate the local density-of-states for several…
The electronic and magnetic properties in ABO3 perovskite oxides are extremely sensitive to lattice structure but also the dimensionality, such as the thickness in thin film form. Here, we report the thickness-dependent electro-magnetic…
The non-equilibrium boron nitride (BN) phase of zinc oxide (ZnO) has been reported for thin films and nanostructures, however, its properties are not well understood due to a persistent controversy that prevents reconciling experimental and…
Structural and electronic properties of hypothetical zinc blende Tl(x)Ga(1-x)N alloys have been investigated from first principles. The structural relaxation, preformed within the LDA approach, leads to a linear dependence of the lattice…
Utilizing three-terminal tunnel emission of ballistic electrons and holes, we have developed a method to self-consistently measure the bandgap of semiconductors and band discontinuities at semiconductor heterojunctions without any…
From DFT based calculations establishing energy-volume equations of state and electron localization mapping, the electronic structure and crystal chemistry changes from Sn2TiO4 to Sn2TiO6 by oxidation are rationalized; the key effect being…
We investigate the effects of alloying and growth orientation on the properties of the ultra-wide bandgap semiconductor \beta-Ga2O3 and pseudomorphic AlGaO alloy heterojunctions. Band offsets are computed from first principles using density…
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…
Bismuth ferrite, BiFeO3, is a multiferroic solid that is attracting increasing attention as a potential photocatalytic material, because the ferroelectric polarisation enhances the separation of photogenerated carriers. With the motivation…
We have performed electronic structure calculations to explore the band-gap dependence on polytypes for $sp^3$-bonded semiconducting materials, i.e., SiC, AlN, BN, GaN, Si, and diamond. In this comprehensive study, we have found that…
Two-dimensional materials with layered structures, appropriate bandgap, and high carrier mobilities have gathered tremendous interests due to their potential applications in optoelectronic and photovoltaic devices. Here, we report the…
In this research work, the 2D structure of the germanene layer is compounded with 2D group-III phosphides: AlP and GaP. The planar structure of AlP and low-buckled GaP have been taken to form the bilayer patterns. In each case, three…
Tuning the opto-electronic properties through alloying is essential for semiconductor technology. Currently, mostly isovalent and isostructural alloys are used (e.g., group-IV and III-V), but a vast and unexplored space of novel functional…
Structural, vibrational and dielectric properties of (Pb1-xBix)(Ti1-xMnx)O3 (PBTM) (0 x 0.50) polycrystalline ceramics have been examined as a function of temperature. Synchrotron-based powder x-ray diffraction was employed to confirm phase…
We investigate the electronic structure of BaIrO3, an interesting compound exhibiting charge density wave transition in its insulating phase and ferromagnetic transition at the same temperature, using full potential linearized augmented…
The compounds exhibit piezoelectricity, which demands to break inversion symmetry, and then to be a semiconductor. For $\mathrm{Ga_2O_3}$, the orthorhombic case ($\epsilon$-$\mathrm{Ga_2O_3}$) of common five phases breaks inversion…
Electronic structure properties of nanowires (NW) with diameters of 1.5 nm and 3 nm based on semimetallic $\alpha$-Sn are investigated by employing density functional theory and perturbative $GW$ methods. We explore the dependence of…
We investigate the physical properties of the Ba$_{1-x}$K$_x$BiO$_3$ compounds with a focus on the optical properties. Results from the simple Holstein model, describing a single band coupled to an oxygen breathing mode with parameters…
High-entropy perovskite thin films, as the prototypical representative of the high-entropy oxides with novel electrical and magnetic features, have recently attracted great attention. Here, we reported the electronic structure and charge…
Thermal variation of structural property, linear thermal expansion coefficient, resistivity, thermopower and power factor of polycrystalline Bi1-xSbx (x=0.10, 0.14) samples are reported. Temperature-dependent powder diffraction experiments…