Influence of Edge Modification on the Electronic Structure of Germanene Nanoribbons
SUN Cuicui1,*, BI Jianlei2
1 Department of Materials Science and Engineering, Shandong Jiaotong University, Jinan 250300, China 2 Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing 100124, China
Abstract: In this work, first-principles calculations were used to study the effect of hydrogenation on the geometric structure and electronic structure of armchair germanene nanoribbons (AGeNRs). The stability, band structures and density of states were calculated, respectively. The changes of these parameters as a function of various band widths were studied. By increasing the width of the nanoribbons, the band gap size of AGeNRs decreases according to three different trends. Based on these trends, they can be divided into three categories, named N=3P, N=3P+1, and N=3P+2, where N is the number of germanium atoms in the width, and P is an integer. The study found that the stability of the bared edges of AGeNRs is low, and the hydrogenation treatment can improve the stability of the nanoribbons, and the double hydrogenation structure has the highest stability. Secondly, after the edge is modified with H atoms, the charge density is transferred, which changes the electronic and optical properties of the materials, indicating that the edge effect affects its electrical and optical properties. For bare edges and single hydrogenation methods, the band gap conforms to N=3P+2>N=3P>N=3P+1, while for double hydrogenation and single hydrogenation-double hydrogenation mixed structures, the band gap conforms to N=3P>N=3P+1>N=3P+2. Since the nanoribbons are all direct band gaps, it could be speculated that such AGeNRs may be suitable for optical applications, and their electronic and optical properties can be adjusted in a wide range by the width of the nanoribbons and the hydrogenation method.
通讯作者:
*孙翠翠,山东交通学院讲师。2016年在哈尔滨理工大学获得硕士学位,2019年6月毕业于哈尔滨理工大学,获得材料物理与化学专业博士学位。主要从事新型纳米材料光、电、磁性质的理论研究。以第一作者或主要作者在Physical Chemistry Chemical Physics、New Journal of Chemistry、RSC Advances、Journal of Optoelectronics and Advanced Materials期刊发表论文10余篇。554012575@qq.com
引用本文:
孙翠翠, 毕舰镭. 边缘修饰对锗烯纳米带电子结构的影响[J]. 材料导报, 2023, 37(13): 21110002-8.
SUN Cuicui, BI Jianlei. Influence of Edge Modification on the Electronic Structure of Germanene Nanoribbons. Materials Reports, 2023, 37(13): 21110002-8.
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2023, Vol. 37 
