Investigation of Optical and Electronic [(CH3) 2 NH2] Zn (HCOO) 3
Metal Orgânico Framework, First principles calculations, Optical and Electronic properties
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.