Using first-principles density functional theory, we investigated the electronic and optical properties of monolayer multilayer nanosheets molybdenum carbon fluoride (Mo 2 CF ), a two-dimensional (2D) transition-metal carbide MXene. The indirect band gap Mo semiconductor can be engineered by controlling number layers where energy changes from 0.278 eV for to 0.249 trilayer nanosheet. decrease i...

Electronic structure engineering of SnTe by doping with molybdenum results in an increase the band gap, valence convergence, introduction resonance levels, Rashba splitting and multiband transport, leading to enhanced thermoelectric performance.

Zinc sulfide (ZnS) films were deposited through a simple and low cost spray pyrolytic technique using mixed aqueous solutions of zinc nitrate and thiourea. The structural and optical properties of these films were investigated as a function of initial (Zn:S) molar ratio in the precursor solution, which varied between (1:1) and (1:3). X-ray diffraction (XRD) analysis revealed that wurtzite...

Abstract: In this study, using density functional theory and the SIESTA computationalcode, we investigate the electronic and optical properties of the armchair graphenenanoribbons and the armchair boron nitride nanoribbons of width 25 in the presence of atransverse external electric field. We have observed that in the absence of the electricfield, these structures are se...

to investigate the electromagnetic interaction of molecules inside the nanotubes, first, the structure of nanotubes b16n16 was optimized with hybrid density functional theory (b3lyp) using the epr-ii basis set, then cu, cu+, cu++ were located in nanotube and we studied the total energy, band gap energy, electrical potential, changes of band gap energy in terms of total energy and dipole moment ...

First-principles calculations and extensive analyses reveal that the H phase of two-dimensional (2D) transition metal dichalcogenides (TMDs) can be tuned to topological insulators by introducing square-octagon (4-8) defects and by applying equi-biaxial tensile strain simultaneously. The 2D structure composed of hexagonal rings with 4-8 defects, named sho-TMD, is dynamically and thermally stable...