Exploring wide gap semiconductor characteristics in \(\alpha \)-pinene crystals: insights from density functional theory

IF 2.1 4区化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY

Journal of Molecular Modeling Pub Date : 2024-11-30 DOI:10.1007/s00894-024-06205-7

T. A. Santos, R. B. Marques, A. M. Silva, E. P. S. Martins, L. A. Ribeiro Júnior, M. L. Pereira Júnior, A. Macedo-Filho

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引用次数: 0

Abstract

Context

\(\alpha \)-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 (1S)-\((-)\)-\(\alpha \)-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 (1S)-\((-)\)-\(\alpha \)-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.

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探索\(\alpha \) -蒎烯晶体的宽间隙半导体特性：来自密度泛函理论的见解

\(\alpha \) -蒎烯是一种广泛存在于针叶树精油中的双环单萜，具有潜在的药理应用价值。本研究从理论上研究了(1S)- \((-)\) - \(\alpha \) -蒎烯晶体的结构和电子特性，重点研究了其在纳米电子领域的应用潜力，因为它具有较宽的带隙。结构分析表明，该晶体的晶胞包含104个正交对称原子，其晶格参数与实验数据吻合良好。电子分析表明，LDA-PZ的间接带隙为3.58 eV， GGA-PBE的间接带隙为4.32 eV，表明(1S)- \((-)\) - \(\alpha \) -蒎烯表现为宽带隙半导体。电子结构主要受碳原子\(p_y\)轨道和氢原子s轨道的影响，突出了化学相互作用的潜在位点。方法采用Quantum Espresso软件进行sdft计算。他们采用了局部密度近似（LDA-PZ）和广义梯度近似（GGA-PBE），由Perdew-Burke-Ernzerhof交换相关泛函参数化。采用范数守恒赝势精确地表示核心电子。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Molecular Modeling 化学-化学综合

CiteScore

3.50

自引率

4.50%

发文量

362

审稿时长

2.9 months

期刊介绍： The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.