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

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.