First-principles study on the atomic structure of two-dimensional molybdenum boride

doi:10.1088/2053-1591/ac5a36

IMR OpenIR

	First-principles study on the atomic structure of two-dimensional molybdenum boride
	Ma,Linlin 1,2; Cheng,Chao 1,2; Zhang,Xin 1; Wang,Shaoqing 1
通讯作者	Wang,Shaoqing()
	2022-03-01
发表期刊	Materials Research Express
卷号	9 期号:3
摘要	Abstract In recent years two-dimensional (2D) materials have attracted extensive research due to their excellent physical properties in thermoelectricity and superconductivity, etc. This interest led to both a new wave of research on known 2D materials, such as transition metal nitrides (MXene), and the discovery of many new 2D materials. Recently, the 2D metal borides Mo4/3B2?x with ordered metal vacancies were successfully synthesized. However, variable atomic structures were experimentally observed in the specimen, suggesting that more than one structure exists in this 2D material. Therefore, in this work, the stabilities of molybdenum boride with different Mo content are examined employing first-principles calculation based on the density functional theory. The binding energies of different molybdenum boride models are calculated and analyzed, and the effect of the Mo content on their stability was investigated. The chemical bonding properties are also analyzed via electron localization functions, which further answer why the experimentally synthesized molybdenum borides would have different atomic structures.
关键词	2D molybdenum boride binding energy chemical bonding atomic structure stability low-dimensional material
DOI	10.1088/2053-1591/ac5a36
语种	英语
WOS记录号	IOP:mrx_9_3_035002
出版者	IOP Publishing
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/173148
专题	中国科学院金属研究所
通讯作者	Wang,Shaoqing
作者单位	1.Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, Liaoning, People’s Republic of China 2.School of Materials Science and Engineering, University of Science and Technology of China, Shenyang 110016, Liaoning, People’s Republic of China
推荐引用方式 GB/T 7714	Ma,Linlin,Cheng,Chao,Zhang,Xin,et al. First-principles study on the atomic structure of two-dimensional molybdenum boride[J]. Materials Research Express,2022,9(3).
APA	Ma,Linlin,Cheng,Chao,Zhang,Xin,&Wang,Shaoqing.(2022).First-principles study on the atomic structure of two-dimensional molybdenum boride.Materials Research Express,9(3).
MLA	Ma,Linlin,et al."First-principles study on the atomic structure of two-dimensional molybdenum boride".Materials Research Express 9.3(2022).