Newly Synthesized Three-Dimensional Boron-Rich Chalcogenides B<sub>12</sub>X (X = S and Se): Theoretical Characterization of the Physical Properties for Optoelectronic and Mechanical Applications
M. M. Hossain, M. A. Ali, M. M. Uddin, S. H. Naqib, A.K.M.A. Islam
Abstract
Se. The optical properties such as the dielectric function, refractive index, absorption coefficient, reflectivity, and loss function are characterized using GGA-PBE and HSE06 methods and discussed in detail. These compounds possess bulk optical anisotropy, and excellent absorption coefficients in the visible-light region along with very low static values of reflectivity spectra (range of 7.42-14.0% using both functionals) are noted. Such useful features of the compounds under investigation show promise for applications in optoelectronic and mechanical sectors.
Topics & Concepts
Materials scienceHybrid functionalDensity functional theoryChalcogenideBand gapBoron nitrideDielectricMelting pointFermi levelLattice constantFracture toughnessCondensed matter physicsElectronComputational chemistryComposite materialChemistryOptoelectronicsOpticsPhysicsQuantum mechanicsDiffractionBoron and Carbon Nanomaterials ResearchMXene and MAX Phase MaterialsIron-based superconductors research