Banca de DEFESA: ALLYSON IRINEU ARAÚJO LIMA

Uma banca de DEFESA de MESTRADO foi cadastrada pelo programa.
DISCENTE : ALLYSON IRINEU ARAÚJO LIMA
DATA : 07/08/2017
HORA: 15:00
LOCAL: AUDITÓRIO DO DFTE
TÍTULO:

Investigation of Optical and Electronic [(CH3) 2 NH2] Zn (HCOO) 3

PALAVRAS-CHAVES:

Metal Orgânico Framework, First principles calculations, Optical and Electronic properties

PÁGINAS: 68
GRANDE ÁREA: Ciências Exatas e da Terra
ÁREA: Física
RESUMO:

The structural, electronic and optical properties of [(CH₃)₂NH₂] Zn (HCOO)₃ Triclinic were determined by first principles calculations developed in the Density Functional Theory (DFT) as encoded in the CASTEP Software, using Local density approximation (LDA) and generalized gradient approximation (GGA). A good agreement between the calculated and experimental network parameters was obtained. In the GGA approach, the results of the optimization were more compatible with the experimental data, presenting in the worst margin of error +0,87% for the network parameter a. In addition, we found that this material is a broad band gap semiconductor, with values of 3,67 eV (LDA) and 4,23 eV (GGA) in energy band gap, while in the optical properties we observed an isotropic behavior in the GGA approximation and a semi -isotropic for the LDA approach. In this work we obtained the Optimization of Crystalline Structure, Electronic Banding Structure, State Density, Dielectric Function and Optical Absorption of these materials for the two approaches.

MEMBROS DA BANCA:
Externo à Instituição - JOSE DE MIRANDA HENRIQUES NETO - UFCG
Presidente - 1354851 - MANOEL SILVA DE VASCONCELOS
Interno - 1352009 - UMBERTO LAINO FULCO