Structural and Optoelectronic Properties of the α-, β-, and γ-Glycine Polymorphs and the Glycine Dihydrate Crystal: A DFT Study

• DOI: 10.1021/acs.cgd.9b00593
• Publication Date: 2019-08-21T12:05:38Z
• Authors: J. S. Rodríguez; G. Costa; M. B. da Silva; B. P. Silva; L. J. Honório; P. de Lima-Neto; R. C. R. Santos; E. W. S. Caetano; H. W. L. Alves; V. N. Freire
• Keywords: Crystal (programming language); Dielectric function

Density functional calculations were performed to study the properties of three main glycine solid-state polymorphs α, β, and γ dihydrate (GDH) crystal. Optimized unit cell geometries, Kohn–Sham electron energy bands, densities states, population charges, carrier effective masses, optical absorption, complex dielectric functions obtained for each system using a GGA plus TS dispersion correction, leading lattice parameters very close experimental values. The theoretical fundamental gaps all crystals are indirect near 5 eV. masses anisotropic especially heavy (∼26 free at most) holes in case GDH absorption function sensitive polarization light glycine-based crystals.