de la Garza Cesar Gabriel Vera, Narváez Wilmer Esteban Vallejo, Rodríguez Luis Daniel Solís, Fomine Serguei
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apartado Postal 70-360, CU, Coyoacán, 04510, Mexico, DF, Mexico.
Institute for Materials Research, National Autonomous University of Mexico, Apartado Postal 70-360, CU, Coyoacán, 04510, Mexico, DF, Mexico.
J Mol Model. 2021 Apr 28;27(5):142. doi: 10.1007/s00894-021-04775-4.
The structural variability offered by 2D materials is an essential feature in materials design. Despite its significance, obtaining assemblies with suitable stability remains a challenge. In this work, we theoretically explore novel silicon, phosphorus, and germanium, analogues of haeckelites at hybrid DFT level. Both 2D systems and nanoflakes (NF) have been studied. All materials have been found dynamically stable; Si-, P-, and Ge- analogues of haeckelites were found to be more stable in comparison to the corresponding honeycomb structure than haeckelites in comparison with graphene. All 2D materials showed metallic behavior; however, the difference between inorganic haeckelites and the corresponding honeycomb allotropes is less than that between haeckelites and graphene. Si-, P-, and Ge-, allotropes have much higher electron affinities (EAs) compared to carbon allotropes, while haeckelites have higher EAs than honeycomb structures. Furthermore, Si-, P-, and Ge-structures also exhibit low hopping activation energies for lithium atoms. It makes these materials potentially promising as a component in Li-ion batteries.
二维材料所提供的结构多样性是材料设计中的一个基本特征。尽管其具有重要意义，但获得具有适当稳定性的组装体仍然是一项挑战。在这项工作中，我们在杂化密度泛函理论水平上从理论上探索了新型的硅、磷和锗，即黑尔石的类似物。我们研究了二维体系和纳米薄片（NF）。所有材料均被发现具有动力学稳定性；与相应的蜂窝结构相比，黑尔石的硅、磷和锗类似物比黑尔石与石墨烯相比更稳定。所有二维材料均表现出金属行为；然而，无机黑尔石与相应蜂窝同素异形体之间的差异小于黑尔石与石墨烯之间的差异。与碳同素异形体相比，硅、磷和锗的同素异形体具有更高的电子亲和能（EA），而黑尔石的电子亲和能高于蜂窝结构。此外，硅、磷和锗结构对锂原子也表现出较低的跳跃活化能。这使得这些材料有望成为锂离子电池的一个组件。
