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 3.713 ( −→ and −→ Γ), as a main bandgap, while the secondary bandgaps found were 4.175 ( 1 −→ Γ) and 4.172 ( 2 −→ ). It behaves like a wide bandgap semiconductor, which points to potential applications in optoelectronic devices.
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