Charge carrier mobilities are calculated reaching up to 10 cmV–1s–1 at room-temperature, which promises high-performance electron transport behavior. Lattice strain is revealed to tune the band structure but
The calculated static refractive index of the undoped B-Nb_2O_5 is in good agreement with the reported experimental value, which is enhanced upon F-incorporation resulting in cladding properties for the F-doped B-Nb_2O_5. Also, the effective mass of free charge carriers increased upon F-...
and optoelectronic properties of LiMCl3(M = Mg, Be) have been calculated using density functional theory within the framework of the GGA PBE and hybrid HSE06 functional. At ambient pressure, the calculated lattice parameters of LiMCl3match well with previously reported values, validating the ...
4. The bandgap values obtained using each one of them are presented in Table 2. They lie within the range of the visible spectrum and present a direct character between the Y and Γ points, making possible the photon absorption conserving electron momentum. Importantly, the calculated bandgap ...
(In1−xAlx)2O3alloys with compositions corresponding tox = 0, 0.25, 0.75, and 1 are theoretically calculated herein by using density functional theory (DFT). The exchange correlation functional is treated with the Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation (GGA) to ...
The variety of U values have been used ranging from 2 to 6 for the properties including bandgap [22], oxidation energy [23], and structural parameters [24], which affect the choice of the value of U for each of these properties uniquely. The calculated bandgap at the generalized gradient ...
We compare the structural and electronic properties of these structures with those of two common fullerenes and fulleranes systems. The calculated electron affinities of the sampled fullerynes are negative, and much smaller than those of fullerenes, so they should be chemically more stable than ...
In summary, we performed DFT calculations to study the mechanical, electronic, thermodynamic, and optical properties of two group-III counterparts of the recently synthesized biphenylene network (BPN): gallium nitride (BPN-GaN) and aluminum nitride (BPN-AlN). We calculated formation energies and phon...
Fig. 5. Calculated DOS of double perovskites (a) K2ScCuF6 and (b) K2YCuF6. Optical properties An optical characteristic is the way a material interacts with light, and it is very important in optoelectronics, photonics, and optics. The dielectric function, refractive index, refraction, reflect...
. Such preceding parameters can be calculated in different directions such as x, y, and z due to anisotropic behavior. These quantities can be used as the input parameters of other tools. To extract the bandgap, the intermediary relies on input of multiple k points, such as k1 (k1x, k1...