Tuning transport performance in two-dimensional metal-organic framework semiconductors: Role of the metal d band

doi:10.1063/1.5000448

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	Tuning transport performance in two-dimensional metal-organic framework semiconductors: Role of the metal d band
	Tang, Liang-Po 1; Tang, Li-Ming 1; Geng, Hua 2; Yi, Yuan-Ping 3; Wei, Zhongming 4; Chen, Ke-Qiu 1; Deng, Hui-Xiong 4
刊名	APPLIED PHYSICS LETTERS
	2018
卷号	112 期号:1
ISSN号	0003-6951
DOI	10.1063/1.5000448
英文摘要	Hybrid metal-organic frameworks have some exotic electronic properties, such as extremely high electron and hole mobilities and nontrivial topological properties. Here, we systematically study the electronic properties of the two-dimensional metal-organic framework semiconductors (MOFSs) (M3S6C6, M = Mg, Ca, Zn, Cd, Ge, and Sn) using the first principles calculations. We find that the metal d band is important in determining the hole transport properties of M3S6C6. The p-d hybridization between the metal d and S-C p bands will delocalize the wavefunction of the band edge states and reduce the effective mass. From group IIA (Mg, Ca) to IVA (Ge, Sn) to IIB (Zn, Cd), as the p-d coupling increases, the hole effective masses dramatically decrease. Additionally, due to the fact that the conduction band minimum of group IIB (Zn, Cd) MOFSs is mainly dominated by the delocalized M s state, they also have the very small electron effective mass. Therefore, the 2D group IIB (Zn, Cd) MOFSs have excellent hole and electron effective masses, which are comparable with the conventional semiconductors and even better than the popular 2D materials WS2 and MoS2. This result suggests that Zn3S6C6 and Cd3S6C6 MOFSs could be the promising 2D semiconductors for the electronic applications. Published by AIP Publishing.
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000419392600009
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/45433]
专题	中国科学院化学研究所
通讯作者	Tang, Li-Ming
作者单位	1.Hunan Univ, Sch Phys & Elect, Dept Appl Phys, Changsha 410082, Hunan, Peoples R China 2.Capital Normal Univ, Dept Chem, Beijing 100048, Peoples R China 3.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, Key Lab Organ Solids, Beijing 100190, Peoples R China 4.Chinese Acad Sci, State Key Lab Superlattices & Microstruct, Inst Semicond, POB 912, Beijing 100083, Peoples R China
推荐引用方式 GB/T 7714	Tang, Liang-Po,Tang, Li-Ming,Geng, Hua,et al. Tuning transport performance in two-dimensional metal-organic framework semiconductors: Role of the metal d band[J]. APPLIED PHYSICS LETTERS,2018,112(1).
APA	Tang, Liang-Po.,Tang, Li-Ming.,Geng, Hua.,Yi, Yuan-Ping.,Wei, Zhongming.,...&Deng, Hui-Xiong.(2018).Tuning transport performance in two-dimensional metal-organic framework semiconductors: Role of the metal d band.APPLIED PHYSICS LETTERS,112(1).
MLA	Tang, Liang-Po,et al."Tuning transport performance in two-dimensional metal-organic framework semiconductors: Role of the metal d band".APPLIED PHYSICS LETTERS 112.1(2018).