Exploring wide gap semiconductor characteristics in α-pinene crystals: insights from density functional theory

• Published in: Journal of molecular modeling 2024-11, Vol.30 (12), p.423
• Main Authors: Santos, T. A., Marques, R. B., Silva, A. M., Martins, E. P. S., Júnior, L. A. Ribeiro, Júnior, M. L. Pereira, Macedo-Filho, A.
• Format: Article
• Language: English
• Subjects: Approximation; Atomic structure; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Crystal lattices; Crystal structure; Density functional theory; Electronic properties; Electronic structure; Energy gap; Essential oils; Hydrogen atoms; Lattice parameters; Molecular Medicine; Original Paper; Pseudopotentials; Structural analysis; Theoretical and Computational Chemistry; Unit cell
• ISSN: 1610-2940; 0948-5023; 0948-5023
• DOI: 10.1007/s00894-024-06205-7

Context α -Pinene, a bicyclic monoterpene found extensively in the essential oils of conifers, has shown potential in pharmacological applications. This study theoretically investigates the structural and electronic properties of the (1 S )- ( - ) - α -pinene crystal, focusing on its potential for nanoelectronic applications due to the observed wide band gap. Structural analysis revealed that the crystal’s unit cell contains 104 atoms with orthorhombic symmetry, and its lattice parameters show excellent agreement with experimental data. Electronic analysis indicated an indirect band gap of 3.58 eV for LDA-PZ and 4.32 eV for GGA-PBE, suggesting that (1 S )- ( - ) - α -pinene behaves as a wide band-gap semiconductor. The electronic structure is primarily influenced by contributions from the p y orbitals of Carbon atoms and the s orbital of Hydrogen atoms, highlighting potential sites for chemical interaction. Methods DFT calculations were performed using the Quantum Espresso software. They employed both the local density approximation (LDA-PZ) and the generalized gradient approximation (GGA-PBE), parameterized by the Perdew-Burke-Ernzerhof exchange-correlation functional. Norm-conserving pseudopotentials were applied to represent the core electrons accurately.