Investigation of the electron structure ofZnOby the GGA and mBJ calculations associated with the characterization techniques AES and EELS

Abstract

The semiconductor ZnO of large gap of 3,4 eV is of great interest for the technological applications as chemical sensors, UV light emission, optical memories, laser emission, solar cells, etc. These applications depend on the electron structure of material. We adopt the density functional theory (DFT) calculation by using the program Wien2K, within the Generalized Gradient Approximation (GGA) and modified Becke–Johnson (mBJ) for studying the electron behavior of ZnO . The features of the valence band derived from the hybridization of Zn -3d and O -2p states. The electron charge density calculated by these simulation methods indicates a charge transfer between zinc and oxygen inducing a difference in electronegativity between both species ( Zn and O ), responsible to ionic character of bonding in ZnO . The predictions based on the GGA and mBJ calculations are confirmed by the results of the experimental spectroscopic analysis Auger Electron Spectroscopy (AES) and Electron Energy Loss Spectroscopy (EELS).

Auger Electron Spectroscopy, Electron Energy Loss Spectroscopy, UV Photoelectron Spectroscopy, and Photoluminescence Characterization of In2O3 Associated to the Theoretical Calculations Based on the Generalized Gradient Approximation and Modified Becke Johnson

“…The electron distribution is useful to predict the physical properties. On this basis, we use the computational simulation to study In 2 O 3 using the full potential linearized augmented plane wave (FP-LAPW) through the Wien2K program. , The electron distribution plays an important role in determining the lattice structure, the density of states (DOS), and the charge density. The theoretical calculation based on the approximations gradient generalized approximation (GGA) and modified Beck Johnson (mBJ) have proved their performance to predict the physical properties of materials .…”

Estudo teórico-experimental de nanoestruturas de ZnO dopado com íons níquel(II) e cromo(III)

“…forma bastante precisa o gap de semicondutores(BORGES et al, 2015;MOKADEM et al, 2014).1.7.3. Correção on site de Hubbard Para sistemas que possuem orbitais atômicos d e f, nenhum funcional (mesmo aproximações do tipo GGA) consegue descrevê-los de forma completa.…”