Computational structural, electronic and optical properties of the palmitic acid in its C form

J G S Santos; A Macedo-Filho; A M Silva; F F de Sousa; E W S Caetano; M B da Silva; V N Freire

doi:10.1007/s00894-021-04752-x

Computational structural, electronic and optical properties of the palmitic acid in its C form

J Mol Model. 2021 May 1;27(5):145. doi: 10.1007/s00894-021-04752-x.

Authors

J G S Santos¹, A Macedo-Filho^{2

3}, A M Silva⁴, F F de Sousa⁵, E W S Caetano⁶, M B da Silva⁷, V N Freire⁸

Affiliations

¹ PPGQ-GERATEC, Universidade Estadual do Piauí, 64002-150, Teresina, PI, Brazil.
² PPGQ-GERATEC, Universidade Estadual do Piauí, 64002-150, Teresina, PI, Brazil. [email protected].
³ Departamento de Física, Universidade Estadual do Piauí, 64002-150, Teresina, PI, Brazil. [email protected].
⁴ Campus Prof. Antonio Geovanne Alves de Sousa, Universidade Estadual do Piauí, 64260-000, Piripiri, PI, Brazil.
⁵ Instituto de Ciências Exatas e Naturais, Universidade Federal do Pará, 66075-110, Belém, PA, Brazil.
⁶ Instituto Federal de Educação, Ciência e Tecnologia do Ceará, DEMEL, Campus Fortaleza, 60040-531, Fortaleza, CE, Brazil.
⁷ E. E. M. Auton Aragão, 62250-000, Ipu, CE, Brazil.
⁸ Departamento de Física, Universidade Federal do Ceará, 60455-760, Fortaleza, CE, Brazil.

PMID: 33932166
DOI: 10.1007/s00894-021-04752-x

Abstract

In this work, we report a theoretical study of the structural, electronic, and optical properties of palmitic acid crystal in its C form under DFT calculations level. Palmitic acid is a fatty acid that constitutes the large majority of vegetable oils with recognized potential applications in medicine, pharmaceuticals, cosmetics technology, foods, and fuel. As a main result, we have found that the electronic bandstructure reveals an indirect gap given by 3.713 eV (E→B andE→Γ), as a main bandgap, while the secondary bandgaps found were 4.175 eV (γ₁→Γ) and 4.172 eV (γ₂→B). It behaves like a wide bandgap semiconductor, which points to potential applications in optoelectronic devices.

Keywords: DFT calculations; Palmitic acid; Semiconducting behavior.