A novel and promising Penta-Octa-Based silicon carbide semiconductor

IF 5.9 3区材料科学 Q2 CHEMISTRY, PHYSICAL

FlatChem Pub Date : 2024-06-05 DOI:10.1016/j.flatc.2024.100691

José A. S. Laranjeira , Nicolas F. Martins , Pablo A. Denis , Julio R. Sambrano

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Abstract

Penta-octa-graphene (POG) consists of pentagonal and octagonal carbon rings, hosting type-I and type-II Dirac line nodes due to its sp² and sp³ mixed bonds. Inorganic analogs of 2D carbon lattices have increased the potential applications and changed the main properties of carbon-based structures. Therefore, this work proposes penta-octa-graphene based on silicon carbide using DFT simulations. With a cohesive energy of −5.22 eV/atom, POG-Si₅C₄ is energetically viable in comparison with other silicon carbide-based monolayers. Phonon dispersion analysis confirms the POG-Si₅C₄ dynamical stability. MD simulations demonstrate that this new monolayer can withstand temperatures up to 1020 K. Electronic analysis indicates it is a semiconductor with an indirect band gap transition of 2.02 eV. The mechanical properties exhibit anisotropy, with Young’s modulus ranging from 38.65 to 99.47 N/m and an unusual negative Poisson’s ratio of −0.09. The band edge alignment suggests that POG-Si₅C₄ holds potential for hydrogen generation through photocatalytic water splitting. This research opens possibilities for designing inorganic penta-octa-based structures and provides insights for future experimental and theoretical studies focused on exploring and optimizing advanced silicon-carbide 2D materials.

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一种新型、前景广阔的五辛基碳化硅半导体

五八角石墨烯（POG）由五角形和八角形碳环组成，由于其 sp2 和 sp3 混合键，可承载 I 型和 II 型狄拉克线节点。二维碳晶格的无机类似物增加了碳基结构的潜在应用并改变了其主要特性。因此，本研究利用 DFT 模拟提出了基于碳化硅的五-八石墨烯。POG-Si5C4 的内聚能为 -5.22 eV/原子，与其他基于碳化硅的单层相比，在能量上是可行的。声子色散分析证实了 POG-Si5C4 的动态稳定性。电子分析表明它是一种间接带隙转变为 2.02 eV 的半导体。其机械性能表现出各向异性，杨氏模量从 38.65 牛米到 99.47 牛米不等，泊松比为-0.09。带边排列表明，POG-Si5C4 具有通过光催化水分裂产生氢的潜力。这项研究为设计基于五八面体的无机结构提供了可能性，并为未来重点探索和优化先进碳化硅二维材料的实验和理论研究提供了启示。

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来源期刊

FlatChem Multiple-

CiteScore

8.40

自引率

6.50%

发文量

104

审稿时长

26 days

期刊介绍： FlatChem - Chemistry of Flat Materials, a new voice in the community, publishes original and significant, cutting-edge research related to the chemistry of graphene and related 2D & layered materials. The overall aim of the journal is to combine the chemistry and applications of these materials, where the submission of communications, full papers, and concepts should contain chemistry in a materials context, which can be both experimental and/or theoretical. In addition to original research articles, FlatChem also offers reviews, minireviews, highlights and perspectives on the future of this research area with the scientific leaders in fields related to Flat Materials. Topics of interest include, but are not limited to, the following: -Design, synthesis, applications and investigation of graphene, graphene related materials and other 2D & layered materials (for example Silicene, Germanene, Phosphorene, MXenes, Boron nitride, Transition metal dichalcogenides) -Characterization of these materials using all forms of spectroscopy and microscopy techniques -Chemical modification or functionalization and dispersion of these materials, as well as interactions with other materials -Exploring the surface chemistry of these materials for applications in: Sensors or detectors in electrochemical/Lab on a Chip devices, Composite materials, Membranes, Environment technology, Catalysis for energy storage and conversion (for example fuel cells, supercapacitors, batteries, hydrogen storage), Biomedical technology (drug delivery, biosensing, bioimaging)