MgXN2 (X = Hf/Zr) Monolayers: Auxetic Semiconductor with Highly Anisotropic Optical/Mechanical Properties and Carrier Mobility br

doi:10.1021/acs.jpclett.2c03005

	MgXN2 (X = Hf/Zr) Monolayers: Auxetic Semiconductor with Highly Anisotropic Optical/Mechanical Properties and Carrier Mobility br
	Li, Pengfei 2,3; Xu, Yuehua 4; Liang, Changhao 2,3; Zeng, Xiao Cheng 1
刊名	JOURNAL OF PHYSICAL CHEMISTRY LETTERS
	2022-11-07
ISSN号	1948-7185
DOI	10.1021/acs.jpclett.2c03005
通讯作者	Liang, Changhao(chliang@issp.ac.cn) ; Zeng, Xiao Cheng(xzeng26@cityu.edu.hk)
英文摘要	Two-dimensional (2D) semiconducting materials with distinct anisotropic physical properties have attracted intense interests. Herein, we show theoretical predictions that MgXN2 (X = Hf/Zr) monolayers are auxetic semiconductors with highly anisotropic electronic, optical, and mechanical properties. The density functional theory calculations coupled with a PSO algorithm (global-minimum search) suggest that both MgHfN2 (MgZrN2) monolayers exhibit orthorhombic symmetry (Pmma) and are direct-gap (indirect-gap) semiconductors with a bandgap of 2.43 eV (2.13 eV). Specifically, the MgHfN2 monolayer exhibits highly anisotropic hole mobility as well as very high electron mobility (similar to 104 cm2 V-1 s-1). G0W0+BSE calculations indicate that both monolayers bear notable optical anisotropy and relatively large exitonic binding energy (similar to 0.6 eV). In addition, both monolayers acquire remarkable mechanical anisotropy with a negative in-plane Poisson's ratio (similar to-0.2) and high Young's modulus (similar to 260 N/m). The combination of highly anisotropic electronic, optical, and mechanical properties endows MgXN2 monolayers as potentially useful parts in multifunctional nanoelectronic devices.
资助项目	National Natural Science Foundation of China ; Key Research and Development Project of Anhui Province ; Hong Kong Global STEM Professorship Scheme ; Hefei Advanced Computing Center ; [51571186] ; [52071313] ; [201904a05020049]
WOS关键词	PHOSPHORENE ; PREDICTION ; GRAPHENE ; CARBON ; RATIO
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000883663000001
资助机构	National Natural Science Foundation of China ; Key Research and Development Project of Anhui Province ; Hong Kong Global STEM Professorship Scheme ; Hefei Advanced Computing Center
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/130186]
专题	中国科学院合肥物质科学研究院
通讯作者	Liang, Changhao; Zeng, Xiao Cheng
作者单位	1.City Univ Hong Kong, Dept Mat Sci & Engn, Kowloon, Hong Kong 999077, Peoples R China 2.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 3.Chinese Acad Sci, Inst Solid State Phys, Anhui Key Lab Nanomat & Nanotechnol, Hefei 230031, Peoples R China 4.Changzhou Univ, Sch Microelect & Control Engn, Changzhou 213164, Jiangsu, Peoples R China
推荐引用方式 GB/T 7714	Li, Pengfei,Xu, Yuehua,Liang, Changhao,et al. MgXN2 (X = Hf/Zr) Monolayers: Auxetic Semiconductor with Highly Anisotropic Optical/Mechanical Properties and Carrier Mobility br[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS,2022.
APA	Li, Pengfei,Xu, Yuehua,Liang, Changhao,&Zeng, Xiao Cheng.(2022).MgXN2 (X = Hf/Zr) Monolayers: Auxetic Semiconductor with Highly Anisotropic Optical/Mechanical Properties and Carrier Mobility br.JOURNAL OF PHYSICAL CHEMISTRY LETTERS.
MLA	Li, Pengfei,et al."MgXN2 (X = Hf/Zr) Monolayers: Auxetic Semiconductor with Highly Anisotropic Optical/Mechanical Properties and Carrier Mobility br".JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022).