边缘修饰对锗烯纳米带电子结构的影响

doi:10.11896/cldb.21110002

Abstract
Figure/Table
References
Related Citation (15)

Download:

Full Text ( PDF ) (16791KB)
Export: BibTeX | EndNote (RIS)

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.

Key words： germanene electronic structure hydrogenation effect first principles calculation

Published: Online: 2023-07-10

CLC number:

O472

Fund:Doctoral Scientific Research Foundation of Shandong Jiaotong University (BS50004943), and the Scientific Research Fund Project of Shandong Jiaotong University (Z201916).

	Service
	E-mail this article
	Add to my bookshelf
	Add to citation manager
	E-mail Alert
	RSS
	Articles by authors
	SUN Cuicui
	BI Jianlei

Cite this article:

SUN Cuicui,BI Jianlei. Influence of Edge Modification on the Electronic Structure of Germanene Nanoribbons[J]. Materials Reports, 2023, 37(13): 21110002-8.

URL:

http://www.mater-rep.com/EN/10.11896/cldb.21110002 OR http://www.mater-rep.com/EN/Y2023/V37/I13/21110002

1 Dávila M E, Le Lay G. Scientific Reports, 2016, 6, 20714.
2 Ye X S, Shao Z G, Zhao H, et al. RSC Advance, 2014, 4, 21216.
3 Roome N J, Carey J D. ACS Applied Materials & Interfaces, 2014, 6(10), 7743.
4 Nijamudheen A, Bhattacharjee R, Choudhury S, et al. Journal of Physics Chemistry C, 2015, 119(7), 3802.
5 Katsnelson M I, Fasolino A. Accounts of Chemical Research, 2013, 46(1), 97.
6 Boettger J C, Trickey S B. Physics Review B, 2007, 75, 121402.
7 Gmitra M, Konschur S, Ertler C, et al. Physics Review B, 2009, 80, 235431
8 Abdelouahed S, Ernst A, Henk J, et al. Physics Review B, 2010, 82, 125424.
9 Liu C C, Feng W, Yao Y. Physics Review Letters, 2011, 107, 076802.
10 Ye X S, Shao Z G, Zhao H, et al. RSC Advances, 2014, 4, 21216.
11 Li L, Lu S, Pan J, et al. Advanced Materials, 2014, 26(28), 4820.
12 Derivaz M, Dentel D, Stephan R, et al. Nano Letters, 2015, 15(4), 2510.
13 Wang W, Uhrberg R I G. Journal of Nanotechnology, 2017, 8(1), 1946.
14 Qin Z, Pan J, Lu S, et al. Advanced Materials, 2017, 29(13), 1606046.
15 Zhuang J, Gao N, Li Z, et al. ACS Nano, 2017, 11(4), 3553.
16 Zhuang J, Liu C, Zhou Z, et al. Advanced Science, 2018, 5, 1800207.
17 Gou J, Zhong Q, Sheng S, et al. 2D Materials, 2016, 3, 045005.
18 Jiao Z, Yao Q, Rudenko A N, et al. Physical Review B, 2020, 102, 205419.
19 Xiang Y, Zheng J, Li C L, et al. Acta Physica Sinica, 2019, 68(18), 187302 (in Chinese).
相阳, 郑军, 李春雷, 等. 物理学报, 2019, 68(18), 187302.
20 Xiao M, Leng H, Song H, et al. Acta Physica Sinica, 2021, 70(6), 60 (in Chinese).
肖美霞, 冷浩, 宋海洋, 等. 物理学报, 2021, 70(6), 60.
21 Xie Y. Acta Physico-Chimica Sinica, 2020, 36(11), 2004059 (in Chinese).
谢毅. 物理化学学报, 2020, 36(11), 2004059.
22 Pisani L, Chan J A, Montanari B, et al. Physical Review B, 2007, 75, 064418.
23 Kudin K N. ACS Nano, 2008, 2, 516.
24 Wu F, Hu J, Yang Z. et al. Materials Reports, 2021, 35(18), 18012 (in Chinese).
吴方棣, 胡家朋, 杨自涛, 等. 材料导报, 2021, 35(18), 18012.
25 Zhong G, Wang L, Yang W, et al. Materials Reports, 2021, 35(Z1), 15 (in Chinese).
仲光洪, 汪丽莉, 杨稳, 等. 材料导报, 2021, 35(Z1), 15.
26 Jing S, Chen W, Pan J, et al. Materials Science in Semiconductor Processing, 2022, 146, 106673.
27 Sun C, Wang Y, Yang Z D, et al. New Journal of Chemistry, 2020, 44(25), 10507.
28 Agrawal S, Kaushal G, Srivastava A. MRS Advances, 2021, 6(30), 723.