First principles study of the electronic structure of antimony (Sb) and samarium (Sm) doped tin dioxide (SnO2) based on big data analysis

Abstract

To study the electronic structure of Sb and Sm co-doped SnO2 materials, a lattice model of Sb and Sm co-doped SnO2 is designed in this paper based on a big data analysis algorithm. The physical properties of the SnO2 ground state are described by the particle density function using the density generalized function theory. The interactions between the particles are all subsumed into the exchange-correlation generalized function by the Kohn-Sham equation. A big data analysis algorithm is used to construct the electron wave function to reflect the luminescence mechanism of the spectrum produced by the electron leap between energy levels, which makes the computational effort significantly reduced. The results show that the enthalpy change of Sb and Sm co-doped SnO2 in the design model of this paper is −5.59918, and the energy interval of the density of states of s orbitals is [2.36, 31.45]. It can be seen that the co-doping of Sm and Sb can increase the electron polarization ability and electron leap probability of SnO2 in the infrared band and enhance the infrared reflectivity, and the co-doped system has the highest electron-binding ability reflectivity.

Keywords

• lattice model
• electron-binding capacity
• density generalization
• enthalpy change value
• density of states
• 28522