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PCF-Graphene: A 2D sp2-Hybridized Carbon Allotrope with a Direct Band Gap
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2019-02-12 , DOI: 10.1021/acs.jpcc.8b12205
Yiheng Shen , Jiabing Yu , Junyi Liu , Yaguang Guo , Yu Qie , Qian Wang

Motivated by the recent progress in synthesizing graphene by using aromatic benzene molecules as precursors, herein, we propose a new two-dimensional (2D) carbon allotrope by using nonaromatic molecule cyclooctatetraene as the precursor from a bottom-up approach. In this structure, all the carbon atoms are threefold coordinated, similar to the sp2-hybridized atoms in graphene; thus, we name the poly-cyclooctatetraene framework as PCF-graphene. First-principles calculations reveal that although PCF-graphene is metastable compared with graphene, it is thermally, mechanically, and dynamically stable. Different from graphene with a single-atomic thickness and zero band gap, PCF-graphene has a finite thickness of 2.45 Å and is a semiconductor with a direct band gap of 0.77 eV. It exhibits anisotropies in mechanical properties, carrier mobility, and optical adsorption because of its anisotropic lattice. This study not only sheds insights into the design of 2D carbon materials from some simple organic molecules but also expands the 2D purely three-coordinated carbon family from a single-atomic layer to a finite thickness. PCF-graphene can be used as a rung in the ladder to stabilize three-dimensional three-coordinated carbon system that remains elusive currently.

中文翻译:

PCF-石墨烯:具有直接带隙的2D sp 2-杂化碳同素异形体

基于使用芳族苯分子作为前体合成石墨烯的最新进展,本文提出了一种自下而上的方法,即使用非芳族分子环辛酸酯作为前体,提出了一种新的二维(2D)碳同素异形体。在这种结构中,所有碳原子都是三重配位的,类似于sp 2-石墨烯中的杂化原子;因此,我们将聚环辛酸酯骨架命名为PCF-石墨烯。第一性原理计算表明,尽管PCF-石墨烯与石墨烯相比是亚稳态的,但它在热,机械和动态方面都是稳定的。与具有单原子厚度和零带隙的石墨烯不同,PCF-石墨烯具有2.45Å的有限厚度,并且是具有0.77 eV的直接带隙的半导体。由于其各向异性的晶格,它在机械性能,载流子迁移率和光学吸附方面表现出各向异性。这项研究不仅从一些简单的有机分子中洞悉2D碳材料的设计,还将2D纯三配位碳家族从单原子层扩展到有限的厚度。
更新日期:2019-02-13
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