论文标题
通过工程线缺陷调整Penta-Graphene电子性能
Tuning Penta-Graphene Electronic Properties Through Engineered Line Defects
论文作者
论文摘要
Penta-Graphene是一种准二维的碳同素同素异形体，由五角形晶格组成，其中SP2和SP3样碳均存在。与石墨烯不同，Penta-Graphene表现出非零的带隙，这打开了其在光电应用中使用的可能性。但是，由于观察到的带隙很大，因此需要散布的缝隙调整策略，例如掺杂。在这项工作中，密度功能理论计算用于确定替代氮或硅原子对Penta-Graphene电子行为的不同线缺陷的影响。我们的结果表明，这种掺杂可以诱导半导体，半金属或金属行为，具体取决于掺杂原子和靶向杂交（SP2或$ SP3样碳）。特别是，我们观察到SP2样碳原子的氮掺杂可以在半金属和半导体行为之间产生带隙调节。这些结果表明，工程线缺陷可能是调整Penta-Graphene电子行为的有效方法。
Penta-graphene is a quasi-two-dimensional carbon allotrope consisting of a pentagonal lattice in which both sp2 and sp3-like carbons are present. Unlike graphene, penta-graphene exhibits a non-zero bandgap, which opens the possibility of its use in optoelectronic applications. However, as the observed bandgap is large, gap tuning strategies such as doping are required. In this work, density functional theory calculations are used to determine the effects of the different number of line defects of substitutional nitrogen or silicon atoms on the penta-graphene electronic behavior. Our results show that this doping can induce semiconductor, semimetallic, or metallic behavior depending on the doping atom and targeted hybridization (sp2 or $sp3-like carbons). In particular, we observed that nitrogen doping of sp2-like carbons atoms can produce a bandgap modulation between semimetallic and semiconductor behavior. These results show that engineering line defects can be an effective way to tune penta-graphene electronic behavior.
