Electronic structure and optical properties of ZnSiO3 and Zn2SiO4

Abstract

The electronic structure and optical properties of orthorhombic, monoclinic, and rhombohedral (corundum type) modifications of ZnSiO 3 , and of rhombohedral, tetragonal, and cubic (spinel type) modifications of Zn 2 SiO 4 have been studied using ab initio density functional theory calculations. The calculated fundamental band gaps for the different polymorphs and compounds are in the range 2.22 -4.18 eV. The lowest conduction band is well dispersive similar to that found for transparent conducting oxides such as ZnO. This band is mainly contributed by Zn 4s electrons. The carrier effective masses were calculated and compared with those for ZnO.The topmost valence band is much less dispersive and contributed by O 2p and Zn 3d electrons.From the analysis of charge-density, charges residing in each sites, and electron localization function it is found that ionic bonding is mainly ruling in these compounds. The calculated optical dielectric tensors show that the optical properties of ZnSiO 3 and Zn 2 SiO 4 are almost isotropic in the visible part of the solar spectra and depend negligibly on the crystal structure. Within the 0-4 eV photon energy range the calculated magnitude of the absorption coefficient, reflectivity, refractive index, and extinction coefficient are smaller than 10 3 cm -1 , 0.15, 2.2, and 0.3, respectively for all 2 the ZnSiO 3 and Zn 2 SiO 4 phases considered in this work. This suggests that zinc silicates can be used as antireflection coatings. 71.15.-m; 71.22.+i PACS:

A Study by <i>Ab-Initio</i> Calculation of Structural and Electronic Properties of Semiconductor Nanostructures Based on ZnSe

“…Huang Ching et al [5] used the LCAO method (The Linear Combination of Atomic Orbitals) to calculate the band structure and the density of states for ZnX compounds. Karazhanov et al [2] have used the functional theory of density to calculate the electronic structure of ZnX. In this context, we seek to optimize the structural and electronic properties of binary semiconductors based on ZnSe crystallizing in the Zinc Blende structure (B3).…”

“…Recently, there have been many empirical and theoretical calculations by the ab-initio method of structural and electronic properties for the ZnX compounds [2]- [5]. Tsuchiya et al [3] calculated the energy band structure and the density of states for ZnS using the method of empirical pseudo-potential.…”

Structural, elastic, electronic and optical properties of the quaternary nitridogallate LiCaGaN2: First-principles study

“…The calculated fundamental band gap is 2.194 eV. The band gaps calculated by DFT within the common local density approximation (LDA) and generalized gradient approximation (GGA) are likely to be about ∼ 30-50% smaller than the experiment values [47]. So, the real fundamental gap of the considered material is expected to be approximately in the energy interval between 2.752 eV and 3.291 eV.…”

Electronic and optical properties of the LiCdX (X = N, P, As and Sb) filled-tetrahedral compounds with the Tran–Blaha modified Becke–Johnson density functional

“…The DFT with the common LDA and GGA yields satisfactory structural parameters which are in fairly good agreement with experiment but give unsatisfactory electronic properties (such as band gap and effective masses). Typically, the band gap values calculated using the DFT with the common LDA and GGA approximations are approximately 30-50% smaller than the experimental values [41,42].…”