论文标题

从头算分析一些基于GE的2D纳米材料

Ab initio analysis of some Ge-based 2D nanomaterials

论文作者

Ghojavand, Ali, Hashemifar, S. Javad, Ahmadpour, Mahdi Tarighi, Shapeev, Alexander V., Alhaji, Amir, Hassanzada, Qaem

论文摘要

通过使用第一原理计算,研究了一组2D夜族化合物的结构,电子和动力学性质,包括GEC,Gen,GEO,GESI,GES,GES,GESE和GELMENEN。考虑到最可能的配置并执行精确的声子计算,可以确定每个系统中最稳定的结构。我们介绍了一个新的德国阶段,我们将其命名为瓷砖,它比已知的六边形德国烯要稳定得多。我们应用现代修改的Becke-Johnson(MBJ)和DFT1/2方案,以获得我们所选2D材料的精确带结构。可以看出,在这组材料中,GEO和GEC表现出超过3 eV的最高带隙。此外,我们认为,与六边形德国烯的半金属性质相反,瓷砖德国烯是一个非常好的导体。我们的半导体2D材料的带边缘准确地对齐到真空水平,以解决该系统在水分裂和二氧化碳还原方面的潜在光催化应用。在Bethe-Salpeter方法的框架中研究了光学特性,包括介电函数,折射率,反射率和样品损耗功能。

The structural, electronic and dynamical properties of a group of 2D germanium-based compounds, including GeC, GeN, GeO, GeSi, GeS, GeSe, and germanene, are investigated by employing first-principles calculations. The most stable structure of each of these systems is identified after considering the most probable configurations and performing accurate phonon calculations. We introduce a new phase of germanene, which we name the tile germanene, which is significantly more stable than the known hexagonal germanene. We apply the modern modified Becke-Johnson (mBJ) and DFT1/2 schemes to obtain an accurate band structure for our selected 2D materials. It is seen that GeO and GeC exhibit the highest band gaps of more than 3 eV in this group of materials. Moreover, we argue that, in contrast to the semi-metallic nature of hexagonal germanene, the tile germanene is a very good conductor. The band edges of our semiconducting 2D materials are accurately aligned to the vacuum level to address the potential photocatalytic application of this system for water splitting and carbon dioxide reduction. The optical properties, including dielectric functions, refractive index, reflectivity, and Loss function of the samples are investigated in the framework of the Bethe-Salpeter approach.

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