Structure, Stability, and Electronic Properties of Hydrogenated Monolayer 2D Silicon Allotropes by First-Principles Calculation

doi:10.1002/pssb.202200426

	Structure, Stability, and Electronic Properties of Hydrogenated Monolayer 2D Silicon Allotropes by First-Principles Calculation
	Zhang, Haimin1,2,3 ; Luo, Yongchun1,2 ; Tang, Fuling1,2 ; Lin, Boyang 2; Wu, Chen 2
	2022
发表期刊	Physica Status Solidi (B) Basic Research
ISSN	0370-1972
卷号	260 期号:2
摘要	Due to silicon having a sp3 hybridization configuration in nature, most monolayer 2D silicon allotropes have to be proposed based on the dumbbell-like units to ensure their structural stability. Herein, hydrogenated monolayer 2D silicon allotropes are predicted, and the sp3 configuration of structures is guaranteed by covering the surface with hydrogen. Compared with the corresponding hydrogen-free structures and the hydrogen-free structures on Ag(111) substrate, these predicted structures have lower formation energies, indicating that these monolayer 2D silicon allotropes can be obtained by hydrogenation reactions. These predicted structures are all dynamically stable and structures SCH, HPH, and HDH are thermodynamically stable. The structure SLH is the transition-state structure of structure SCH and structures OTQTH and HHKH are metastable structures. The stable and metastable structures are all semiconductors and can be applied to semiconductor devices. All of these monolayer 2D silicon allotropes have high gravimetric hydrogen contents and may have applications for chemical hydrogen storage or water-enabled H2 production. It is believed that the results of this work have a good reference value for the experimental synthesis of hydrogenated monolayer 2D silicon allotropes, and have reference significance for understanding the diversity and electronic properties of hydrogenated monolayer 2D silicon allotropes. © 2022 Wiley-VCH GmbH.
关键词	Calculations Electronic properties Hydrogen production Hydrogen storage Hydrogenation Semiconductor devices Silicon Stability 2d silicon allotrope Dumbbell likes First principle calculations First principles First-principle prediction Free structures Hybridisation Metastable structures Structural stabilities Structure stability
DOI	10.1002/pssb.202200426
收录类别	EI ; SCIE
语种	英语
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000913987000001
出版者	John Wiley and Sons Inc
EI入藏号	20224913213691
EI主题词	Monolayers
EI分类号	522 Gas Fuels ; 549.3 Nonferrous Metals and Alloys excluding Alkali and Alkaline Earth Metals ; 714.2 Semiconductor Devices and Integrated Circuits ; 802.2 Chemical Reactions ; 921 Mathematics
来源库	WOS
引用统计	被引频次：1[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	https://ir.lut.edu.cn/handle/2XXMBERH/160755
专题	材料科学与工程学院理学院
作者单位	1.State Key Laboratory of Advanced Processing and Recycling of Nonferrous Metals, Lanzhou University of Technology, Lanzhou; 730050, China; 2.School of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou; 730050, China; 3.School of Science, Lanzhou University of Technology, Lanzhou; 730050, China
第一作者单位	兰州理工大学; 材料科学与工程学院
第一作者的第一单位	兰州理工大学
推荐引用方式 GB/T 7714	Zhang, Haimin,Luo, Yongchun,Tang, Fuling,et al. Structure, Stability, and Electronic Properties of Hydrogenated Monolayer 2D Silicon Allotropes by First-Principles Calculation[J]. Physica Status Solidi (B) Basic Research,2022,260(2).
APA	Zhang, Haimin,Luo, Yongchun,Tang, Fuling,Lin, Boyang,&Wu, Chen.(2022).Structure, Stability, and Electronic Properties of Hydrogenated Monolayer 2D Silicon Allotropes by First-Principles Calculation.Physica Status Solidi (B) Basic Research,260(2).
MLA	Zhang, Haimin,et al."Structure, Stability, and Electronic Properties of Hydrogenated Monolayer 2D Silicon Allotropes by First-Principles Calculation".Physica Status Solidi (B) Basic Research 260.2(2022).