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 indirect gap $3.713eV$ ($E \longrightarrow B \,\, \textrm{and} \,\,E \longrightarrow \Gamma$), as a main bandgap, while the secondary bandgaps found were $4.175eV$ ($\gamma_{1} \longrightarrow \Gamma$) and $4.172eV$ ($\gamma_{2} \longrightarrow B$). It behaves like a wide bandgap semiconductor, which points to potential applications in optoelectronic devices.