Oxygen vacancy and doping atom effect on electronic structure and optical properties of Cd₂SnO₄

Abstract

The electronic structure and optical properties of oxygen vacancy and La-doped Cd2SnO4 were calculated using the plane-wave-based pseudopotential method based on the density functional theory (DFT) within the generalized gradient approximation (GGA).

Improved electrical and optical properties in epitaxial Cd2SnO4 films

“…Pure Cd 2 SnO 4 belongs to an orthogonal structure with the Pbam space group. 52 The parameter setting of plane-wave cutoff energy is 750 eV, which was carried out for geometric optimization. The optimized values of lattice parameters are 5.698, 10.180, and 3.271 Å, corresponding to a, b, and c respectively.…”

“…The Cd 4p 6 4d 10 5s 2 , Sn 4d 10 5s 2 5p 2 , and O 2s 2 2p 4 are candidates to become valence electronics. Pure Cd 2 SnO 4 belongs to an orthogonal structure with the Pbam space group 52 . The parameter setting of plane‐wave cutoff energy is 750 eV, which was carried out for geometric optimization.…”

Correlation between experimental and DFT calculations of photocatalytic and optical properties of La0.8Nd0.1Sr0.1MnO3 perovskite: degradation efficiency of methyl orange dye under visible-irradiated conditions

“…In the linear optics field, the optical properties of a material can be described by the following dielectric function [40,41]:…”

The bandgap of sulfur-doped Ag2O nanoparticles

“…Furthermore, OVs and (cation or anion) doping also modify the electronic band structure of the parent semiconductor. [10][11][12][13][14] The dopant's orbitals may be introduced between the CB and VB or hybridized with pure analog orbitals. 15,16 Therefore, the semiconductor's bandgap can be widened or narrowed down depending on the nature of the defect.…”