The unique carrier mobility of monolayer Janus MoSSe nanoribbons: a first-principles study

doi:10.1039/d1dt01121a

CORC > 金属研究所 > 中国科学院金属研究所

	The unique carrier mobility of monolayer Janus MoSSe nanoribbons: a first-principles study
	Yin, Wen-Jin 1,2; Liu, Yu 1,2; Wen, Bo 3; Li, Xi-Bo 4; Chai, Yi-Feng 1,2; Wei, Xiao-Lin 5,6; Ma, Shangyi 7; Teobaldi, Gilberto 8,9,10
刊名	DALTON TRANSACTIONS
	2021-06-23
页码	9
ISSN号	1477-9226
DOI	10.1039/d1dt01121a
通讯作者	Ma, Shangyi(syma@imr.ac.cn)
英文摘要	Charge-carrier mobility is a determining factor of the transport properties of semiconductor materials and is strongly related to the optoelectronic performance of nanoscale devices. Here, we investigate the electronic properties and charge carrier mobility of monolayer Janus MoSSe nanoribbons by means of first-principles simulations coupled with deformation potential theory. These simulations indicate that zigzag nanoribbons are metallic. Conversely, armchair nanoribbons are semiconducting and show oscillations in the calculated band gap as a function of edge-width according to the 3p < 3p + 1 < 3p + 2 rule, with p being the integer number of repeat units along the non-periodic direction of the nanoribbon. Although the charge-carrier mobility of armchair nanoribbons oscillates with the edge-width, its magnitude is comparable to its two-dimensional sheet counterpart. A robust room-temperature carrier mobility is calculated for 3.5 nm armchair nanoribbons with values ranging from 50 cm(2) V-1 s(-1) to 250 cm(2) V-1 s(-1) for electrons (e) and holes (h), respectively. A comparison of these values with the results for periodic flat sheet (e: 73.8 cm(2) V-1 s(-1); h: 157.2 cm(2) V-1 s(-1)) reveals enhanced (suppressed) hole (electron) mobility in the Janus MoSSe nanoribbons. This is in contrast to what was previously found for MoS2 nanoribbons, namely larger mobility for electrons in comparison with holes. These differences are rationalized on the basis of the different structures, edge electronic states and deformation potentials present in the MoSSe nanoribbons. The present results provide the guidelines for the structural and electronic engineering of MoSSe nanoribbon edges towards tailored electron transport properties.
资助项目	Science Challenge Project[TZ2018004] ; National Natural Science Foundation of China[51572016] ; National Natural Science Foundation of China[U1530401] ; National Natural Science Foundation of China[11704116] ; National Natural Science Foundation of China[11804090] ; National Natural Science Foundation of China[51472209] ; National Natural Science Foundation of China[11774298] ; National Natural Science Foundation of China[U1401241] ; National Natural Science Foundation of China[21503012] ; Natural Science Foundation of Hunan Province, China[2019JJ50175] ; Natural Science Foundation of Hunan Province, China[2019JJ50148] ; Royal Society Newton Advanced Fellowship Scheme[NAF\R1\180242]
WOS研究方向	Chemistry
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000671930500001
资助机构	Science Challenge Project ; National Natural Science Foundation of China ; Natural Science Foundation of Hunan Province, China ; Royal Society Newton Advanced Fellowship Scheme
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/160063]
专题	金属研究所_中国科学院金属研究所
通讯作者	Ma, Shangyi
作者单位	1.Hunan Univ Sci & Technol, Sch Phys & Elect Sci, Xiangtan 411201, Peoples R China 2.Hunan Univ Sci & Technol, Key Lab Intelligent Sensor & Adv Mat Hunan Prov, Xiangtan 411201, Peoples R China 3.Henan Univ, Sch Phys & Elect, Kaifeng 475001, Peoples R China 4.Jinan Univ, Dept Phys, Guangzhou 510632, Peoples R China 5.Xiangtan Univ, Dept Phys, Xiangtan 411105, Hunan, Peoples R China 6.Xiangtan Univ, Lab Quantum Engn & Micronano Energy Technol, Xiangtan 411105, Hunan, Peoples R China 7.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 8.Rutherford Appleton Lab, STFC UKRI, Sci Comp Dept, Harwell Campus, Didcot OX11 0QX, Oxon, England 9.Univ Liverpool, Stephenson Inst Renewable Energy, Dept Chem, Liverpool L69 3BX, Merseyside, England 10.Univ Southampton, Sch Chem, Southampton SO17 1BJ, Hants, England
推荐引用方式 GB/T 7714	Yin, Wen-Jin,Liu, Yu,Wen, Bo,et al. The unique carrier mobility of monolayer Janus MoSSe nanoribbons: a first-principles study[J]. DALTON TRANSACTIONS,2021:9.
APA	Yin, Wen-Jin.,Liu, Yu.,Wen, Bo.,Li, Xi-Bo.,Chai, Yi-Feng.,...&Teobaldi, Gilberto.(2021).The unique carrier mobility of monolayer Janus MoSSe nanoribbons: a first-principles study.DALTON TRANSACTIONS,9.
MLA	Yin, Wen-Jin,et al."The unique carrier mobility of monolayer Janus MoSSe nanoribbons: a first-principles study".DALTON TRANSACTIONS (2021):9.