A Systematic Study of Compositionally Dependent Dielectric Tensors of SnSxSe1-x Alloys by Spectroscopic Ellipsometry

We report the dielectric tensors on the cleavage plane of biaxial SnSxSe1-x alloys in the spectral energy region from 0.74 to 6.42 eV obtained by spectroscopic ellipsometry. Single-crystal SnSxSe1-x alloys were grown by the temperature-gradient method. Strongly anisotropic optical responses are observed along the different principal axes. An approximate solution yields the anisotropic dielectric functions along the zigzag (a-axis) and armchair (b-axis) directions. The critical point (CP) energies of SnSxSe1-x alloys are obtained by analyzing numerically calculated second derivatives, and their physical origins are identified by energy band structure. Blue shifts of the CPs are observed with increasing S composition. The fundamental bandgap for Se = 0.8 and 1 in the armchair axis arises from band-to-band transitions at the M0 minimum point instead of the M1 saddle point as in SnS. These optical data will be useful for designing optoelectronic devices based on SnSxSe1-x alloys.

Laws of reflection and refraction of TE and TM polarization waves on the border of rhombic crystals

The article analytically solves the problem of reflection and refraction of electromagnetic plane waves of different polarization at the boundary of anisotropic half-spaces of rhombic symmetry. Based on the matrix method, the angles of refraction of electromagnetic waves of different polarization, the amplitudes of the reflected and refracted waves, the angles that determine the direction of the group velocities and vectors of the flow of electromagnetic energy, the magnitudes of the flows of electromagnetic energy and their components depending on the direction of the wave vector of the incident wave are determined. The determination of the angles of total internal reflection and the refractive index of electromagnetic waves of different polarization is considered. A significantly different dependence of the kinematic and energy characteristics of electromagnetic waves of different polarization on the anisotropy of the magnetic and dielectric tensors is shown. For electromagnetic waves, the polarization of which is determined by the component of the electric tension vector perpendicular to the wave propagation plane (TE wave), the characteristics of the reflected and refracted waves, the velocity indicatrix, the propagation angles, etc. determined primarily by the components of the magnetic permeability tensor. In the case of electromagnetic waves, when the polarization is determined by the component of the magnetic field (TM wave), perpendicular to the plane of wave propagation, all characteristics depend mainly on the components of the dielectric constant. The validity of the Fresnel formulas for determining the coefficients of reflected and refracted waves at the boundary of anisotropic media of rhombic symmetry is shown. However, in this case, the components of the wave vectors included in the Fresnel formulas are determined by their indicatrices. In addition, it is necessary to take into account the dependence of these components on the angle of refraction in the second medium

Ab initio modeling of optical properties of the new sp3 silicon and germanium allotropes

The application of the hybrid topological-quantum-mechanical method to the search of new allotropes of 14th group elements is demonstrated for silicon and germanium. Starting from the databases of hypothetical and real zeolite nets and subsequently apllying the geometrical and energetic selection criteria, we extract the most energetically favourable structures for the allotropic modifications of silicon and germanium, and study their optical properties. In the framework of density functional theory we calculate the frequency-dependent complex dielectric tensors, refraction and absorption coefficients of the selected allotropes and their electronic band gaps.

Theoretical investigation of dielectric properties of rare earth stillwellite compounds

Ab initio density functional calculations are performed to investigate the dielectric properties of LnBSiO 5 (Ln = Ce, Pr, Nd) with the stillwellite structure. The calculated structural parameters are found to agree well with existing experimental results. The three compounds possess insulating electronic structure with nearly isotropic high frequency dielectric permittivity tensors. On the other hand, the static dielectric permittivity tensors are found to be less isotropic. The anisotropy of static dielectric tensors are found to increase as the atomic number of the lanthanide increases.

Electronic and Optical Properties of MoS2

Electronic properties along with the absorption coefficients and dielectric tensors of MoS2 thin films in (0001) direction and the bulk state have been computed using density functional theory within full potential linearized augmented plane wave method. Surface energies and work functions are also deduced for different number of layers to check the quantum size effects and thereby the stability of thin films. The dielectric tensors and absorption coefficients (optical properties) of these materials are discussed to explore the utility of MoS2 in photovoltaic applications.