Electronic and Magnetic Properties Modulated by Adsorption of 3d Transition Metal Atoms in Monolayer and Bilayer MoS2 Sheets

doi:10.1007/s40195-015-0265-1

摘要/Abstract

Abstract:

The adsorption effects of 3d transitional metal (TM) adatoms on electronic and magnetic properties of monolayer and bilayer MoS₂ sheets have been investigated by using first-principle calculations based on the density functional theory. The calculated results suggest that both monolayer and bilayer MoS₂ sheets have power abilities of absorbing 3d TM atoms. The interlayer adsorption of bilayer MoS₂ is relatively more stable than the surface adsorption of monolayer MoS₂. The 3d TM adatoms and the neighboring S atoms behave a clear covalent-binding character. It was found that TM adatoms induce certain impurity states within the band gap of the pristine MoS₂ sheet which result in the systems magnetically semiconducting or half metallic. The adsorbed systems for Cr and Co on the surface of monolayer MoS₂ sheet, as well as Sc, Cr and Fe in the interlayer of bilayer MoS₂ sheet exhibit half-metallic behavior. And the other 3d TM-adsorbed systems are magnetic semiconductor except for Ni species.

Key words: Transition, metals, Adsorption, Ab, initio, calculation

. [J]. 金属学报英文版, 2015, 28(6): 793-798.

Xue-Qing Wang, Wei-Guang Chen, Zhi-Li Zhu, Yu Jia. Electronic and Magnetic Properties Modulated by Adsorption of 3d Transition Metal Atoms in Monolayer and Bilayer MoS₂ Sheets[J]. Acta Metallurgica Sinica (English Letters), 2015, 28(6): 793-798.

图/表 6

参考文献 29

[1]	K.S. Novoselov, D. Jiang, F. Schedin, T.J. Booth, V.V. Khotkevich, S.V. Morozov, A.K. Geim, Proc. Natl. Acad. Sci. USA 102, 10451 (2005)
[2]	T. Cheiwchanchamnangij, W.R.L. Lambrecht, Phys. Rev. B 85, 205302 (2012)
[3]	Y. Zhou, P. Yang, H. Zu, F. Gao, X. Zu,Phys. Chem. Chem. Phys. 15, 10385(2013)
[4]	Y. Ma, Y. Dai, M. Guo, C. Niu, Y. Zhu, B. Huang, ACS Nano 6, 1695 (2012)
[5]	H. Wang, L. Yu, Y.H. Lee, Y. Shi, A. Hsu, M.L. Chin, L.J. Li, M. Dubey, J. Kong, T. Palacios,Nano Lett. 12, 4674(2012)
[6]	H. Qiu, L.J. Pan, Z.N. Yao, J.J. Li, Y. Shi, X.R. Wang,Appl. Phys. Lett. 100, 123104(2012)
[7]	Y. Li, Z. Zhou, S. Zhang, Z. Chen, J. Am. Chem. Soc. 130, 16739(2008)
[8]	C. Ataca, H. Sahin, E. Akturk, S. Ciraci, J. Phys. Chem. C 115, 3934 (2011)
[9]	L. Kou, C. Tang, Y. Zhang, T. Heine, C. Chen, T. Frauenheim, J. Phys. Chem. Lett. 3, 2934(2012)
[10]	Z. Zhang, X. Zou, V.H. Crespi, B.I. Yakobson, ACS Nano 7, 10475 (2013)
[11]	R. Shidpour, Nanoscale 2, 1429 (2010)
[12]	S. Mathew, K. Gopinadhan, T.K. Chan, X.J. Yu, D. Zhan, L. Cao, A. Rusydi, M.B.H. Breese, S. Dhar, Z.X. Shen, T. Venkatesan, J.T.L. Thong, Appl. Phys. Lett. 101, 102103(2012)
[13]	S. Tongay, S.S. Varnoosfaderani, B.R. Appleton, J. Wu, A.F. Hebard,Appl. Phys. Lett. 101, 123105(2012)
[14]	K.T. Chan, J.B. Neaton, M.L. Cohen, Phys. Rev. B 77, 235430 (2008)
[15]	H. Sevinçli, M. Topsakal, E. Durgun, S. Ciraci, Phys. Rev. B 77, 195434 (2008)
[16]	A.V. Krasheninnikov, P.O. Lehtinen, A.S. Foster, P. Pyykkö, R.M. Nieminen,Phys. Rev. Lett. 102, 126807(2009)
[17]	B. Uchoa, T.G. Rappoport, A.H. Castro Neto, Phys. Rev. Lett. 106, 016801(2011)
[18]	G. Kresse, J. Furthmüller,Comput. Mater. Sci. 6, 15(1996)
[19]	G. Kresse, J. Hafner, Phys. Rev. B 48, 13115 (1993)
[20]	P.E. Blöchl, Phys. Rev. B 50, 17953 (1994)
[21]	J.P. Perdew, K. Burke, M. Ernzerhof,Phys. Rev. Lett. 77, 3865(1996)
[22]	R.E. Dickerson, H.B. Gray, G.P. Haight (eds.), Chemical Principles, 3rd edn. (Benjamin Cummings Publishing Co., Inc., Menlo Park, 1979)
[23]	P. Atkins, L. Jones, Chemistry: Molecules, Matter and Change, 3rd edn. (WH Freeman and Company, New York, 1997)
[24]	Y.C. Cheng, Z.Y. Zhu, W.B. Mi, Z.B. Guo, U. Schwingenschlögl, Phys. Rev. B 87, 100401 (2013)
[25]	A. Ramasubramaniam, Rev. B 87, 195201 (2013)
[26]	R. Mishra, W. Zhou, S.J. Pennycook, S.T. Pantelides, J.C. Idrobo, Phys. Rev. B 88, 144409 (2013)
[27]	A.N. Andriotis, M. Menon, Phys. Rev. B 90, 125304 (2014)
[28]	T. Böker, R. Severin, A. Müller, C. Janowitz, R. Manzke, D. Voß, P. Krüger, A. Mazur, J. Pollmann, Phys. Rev. B 64, 235305 (2001)
[29]	Z.Y. Huang, G.L. Hao, C.Y. He, H. Yang, L. Xue, X. Qi, X.Y. Peng, J.X. Zhong, J. Appl. Phys. 114, 083706(2013)

Atom	Site	E (eV)	Bond length (Å)	Height (Å)	M (μ_B)
Sc	T _Mo	-2.18	2.43 (3)	1.61	0.88
	T _S	-1.17	2.42 (1)	2.42	1.19
	H	-1.68	2.29 (3)	1.39	0.59
Ti	T _Mo	-2.53	2.10 (3)	1.05	1.81
	T _S	-1.30	2.23 (1)	2.23	2.17
	H	-1.59	2.15 (3)	1.13	1.49
V	T _Mo	-2.27	2.41 (3)	1.31	2.78
	T _S	-1.02	2.14 (1)	2.14	3.23
	H	-1.25	2.09 (3)	1.03	2.57
Cr	T _Mo	-0.62	2.18 (3)	1.19	4.00
	T _S	-0.12	2.07 (1)	2.07	6.00
	H	-0.38	2.06 (3)	0.97	4.00
Mn	T _Mo	-0.61	2.14 (3)	1.12	3.00
	T _S	-0.11	2.03 (1)	2.03	5.00
	H	-0.47	2.06 (3)	0.96	3.00
Fe	T _Mo	-2.01	2.12 (3)	1.04	2.01
	T _S	-0.61	1.98 (1)	1.98	3.11
	H	-1.48	2.05 (3)	0.94	1.99
Co	T _Mo	-2.72	2.09 (3)	1.03	1.00
	T _S	-1.12	1.97 (1)	1.97	1.32
	H	-2.14	2.06 (3)	0.92	0.99
Ni	T _Mo	-3.29	2.10 (3)	1.11	0.00
	T _S	-1.76	1.96 (1)	1.96	0.00
	H	-2.74	2.09 (3)	1.02	0.00

Atom	Site	E (eV)	Bond length (Å)	Height (Å)	M (μ_B)
Sc	T _Mo	-2.18	2.43 (3)	1.61	0.88
	T _S	-1.17	2.42 (1)	2.42	1.19
	H	-1.68	2.29 (3)	1.39	0.59
Ti	T _Mo	-2.53	2.10 (3)	1.05	1.81
	T _S	-1.30	2.23 (1)	2.23	2.17
	H	-1.59	2.15 (3)	1.13	1.49
V	T _Mo	-2.27	2.41 (3)	1.31	2.78
	T _S	-1.02	2.14 (1)	2.14	3.23
	H	-1.25	2.09 (3)	1.03	2.57
Cr	T _Mo	-0.62	2.18 (3)	1.19	4.00
	T _S	-0.12	2.07 (1)	2.07	6.00
	H	-0.38	2.06 (3)	0.97	4.00
Mn	T _Mo	-0.61	2.14 (3)	1.12	3.00
	T _S	-0.11	2.03 (1)	2.03	5.00
	H	-0.47	2.06 (3)	0.96	3.00
Fe	T _Mo	-2.01	2.12 (3)	1.04	2.01
	T _S	-0.61	1.98 (1)	1.98	3.11
	H	-1.48	2.05 (3)	0.94	1.99
Co	T _Mo	-2.72	2.09 (3)	1.03	1.00
	T _S	-1.12	1.97 (1)	1.97	1.32
	H	-2.14	2.06 (3)	0.92	0.99
Ni	T _Mo	-3.29	2.10 (3)	1.11	0.00
	T _S	-1.76	1.96 (1)	1.96	0.00
	H	-2.74	2.09 (3)	1.02	0.00

Atom	E (eV)	Bond length (Å)	Height (Å)	M (μ_B)
Sc	-3.37	2.48 (3)/2.49 (1)	1.69/2.49	0.73
Ti	-3.84	2.37 (3)/2.36 (1)	1.51/2.36	1.62
V	-3.35	2.26 (3)/2.25 (1)	1.65/2.25	2.52
Cr	-1.91	2.22 (3)/2.25 (1)	1.26/2.25	4.01
Mn	-1.76	2.19 (3)/2.26 (1)	1.21/2.26	3.00
Fe	-3.07	2.18 (3)/2.23 (1)	1.19/2.23	2.00
Co	-3.87	2.15 (3)/2.29 (1)	1.15/2.29	0.83
Ni	-4.17	2.19 (3)/2.26 (1)	1.22/2.26	0.00

Atom	E (eV)	Bond length (Å)	Height (Å)	M (μ_B)
Sc	-3.37	2.48 (3)/2.49 (1)	1.69/2.49	0.73
Ti	-3.84	2.37 (3)/2.36 (1)	1.51/2.36	1.62
V	-3.35	2.26 (3)/2.25 (1)	1.65/2.25	2.52
Cr	-1.91	2.22 (3)/2.25 (1)	1.26/2.25	4.01
Mn	-1.76	2.19 (3)/2.26 (1)	1.21/2.26	3.00
Fe	-3.07	2.18 (3)/2.23 (1)	1.19/2.23	2.00
Co	-3.87	2.15 (3)/2.29 (1)	1.15/2.29	0.83
Ni	-4.17	2.19 (3)/2.26 (1)	1.22/2.26	0.00

Electronic and Magnetic Properties Modulated by Adsorption of 3d Transition Metal Atoms in Monolayer and Bilayer MoS₂ Sheets

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