PPGQ-GERATEC, Universidade Estadual do Piauí, 64002-150, Teresina, PI, Brazil.
Departamento de Física, Universidade Estadual do Piauí, 64002-150, Teresina, PI, Brazil.
J Mol Model. 2021 May 1;27(5):145. doi: 10.1007/s00894-021-04752-x.
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 (γ→Γ) and 4.172 eV (γ→B). It behaves like a wide bandgap semiconductor, which points to potential applications in optoelectronic devices.
在这项工作中，我们在 DFT 计算水平上报告了棕榈酸 C 晶型的结构、电子和光学性质的理论研究。棕榈酸是一种脂肪酸，构成了绝大多数植物油，具有在医学、制药、化妆品技术、食品和燃料等领域的公认潜在应用。作为主要结果，我们发现电子能带结构揭示了一个间接带隙，由 3.713 eV（E→B 和 E→Γ）给出，作为主要带隙，而发现的二次带隙为 4.175 eV（γ→Γ）和 4.172 eV（γ→B）。它表现为一种宽带隙半导体，这指向在光电子器件中的潜在应用。
