CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
Prev
Next
|
|
|
Structural, electronic, and magnetic properties of vanadium atom-adsorbed MoSe2 monolayer |
Ping Liu(刘萍), Zhen-Zhen Qin(秦真真), Yun-Liang Yue(乐云亮), Xu Zuo(左旭) |
College of Electronic Information and Optical Engineering, Nankai University, Tianjin 300071, China |
|
|
Abstract Using the first-principles calculations, we study the structural, electronic, and magnetic properties of vanadium adsorbed MoSe2 monolayer, and the magnetic couplings between the V adatoms at different adsorption concentrations. The calculations show that the V atom is chemically adsorbed on the MoSe2 monolayer and prefers the location on the top of an Mo atom surrounded by three nearest-neighbor Se atoms. The interatomic electron transfer from the V to the nearest-neighbor Se results in the polarized covalent bond with weak covalency, associated with the hybridizations of V with Se and Mo. The V adatom induces local impurity states in the middle of the band gap of pristine MoSe2, and the peak of density of states right below the Fermi energy is associated with the V-dz2 orbital. A single V adatom induces a magnetic moment of 5 μB that mainly distributes on the V-3d and Mo-4d orbitals. The V adatom is in high-spin state, and its local magnetic moment is associated with the mid-gap impurity states that are mainly from the V-3d orbitals. In addition, the crystal field squashes a part of the V-4s electrons into the V-3d orbitals, which enhances the local magnetic moment. The magnetic ground states at different adsorption concentrations are calculated by generalized gradient approximations (GGA) and GGA+U with enhanced electron localization. In addition, the exchange integrals between the nearest-neighbor V adatoms at different adsorption concentrations are calculated by fitting the first-principle total energies of ferromagnetic (FM) and antiferromagnetic (AFM) states to the Heisenberg model. The calculations with GGA show that there is a transition from ferromagnetic to antiferromagnetic ground state with increasing the distance between the V adatoms. We propose an exchange mechanism based on the on-site exchange on Mo and the hybridization between Mo and V, to explain the strong ferromagnetic coupling at a short distance between the V adatoms. However, the ferromagnetic exchange mechanism is sensitive to both the increased inter-adatom distance at low concentration and the enhanced electron localization by GGA+U, which leads to antiferromagnetic ground state, where the antiferromagnetic superexchange is dominant.
|
Received: 05 September 2016
Revised: 06 November 2016
Accepted manuscript online:
|
PACS:
|
71.15.Mb
|
(Density functional theory, local density approximation, gradient and other corrections)
|
|
71.20.-b
|
(Electron density of states and band structure of crystalline solids)
|
|
73.20.Hb
|
(Impurity and defect levels; energy states of adsorbed species)
|
|
75.70.Ak
|
(Magnetic properties of monolayers and thin films)
|
|
Fund: Project supported by the National Basic Research Program of China (Grant No. 2011CB606405), the CAEP Microsystem and THz Science and Technology Foundation, China (Grant No. CAEPMT201501), and the Science Challenge Project, China (Grant No. JCKY2016212A503). |
Corresponding Authors:
Xu Zuo
E-mail: xzuo@nankai.edu.cn
|
Cite this article:
Ping Liu(刘萍), Zhen-Zhen Qin(秦真真), Yun-Liang Yue(乐云亮), Xu Zuo(左旭) Structural, electronic, and magnetic properties of vanadium atom-adsorbed MoSe2 monolayer 2017 Chin. Phys. B 26 027103
|
[1] |
Song X F, Hu J L and Zeng H B 2013 J. Mater. Chem. C 1 2952
|
[2] |
Zhang Y J, Ye J T, Matsuhashi Y and Iwasa Y 2012 Nano Lett. 12 1136
|
[3] |
Radisavljevic B, Radenovic A, Brivio J, Giacometti V and Kis A 2011 Nat. Nanotechnol. 6 147
|
[4] |
Coleman J N, Lotya M, O'Neill A, et al. 2011 Science 331 568
|
[5] |
Nicolosi V, Chhowalla M, Kanatzidis M G, Strano M S and Coleman J N 2013 Science 340 1226419
|
[6] |
Lee Y H, Zhang X Q, Zhang W J, Chang M T, Lin C T, Chang K D, Yu Y C, Wang J T W, Chang C S, Li L J and Lin T W 2012 Adv. Mater. 24 2320
|
[7] |
Lei T M, Wu S B, Zhang Y M, Liu J J, Guo H and Zhang Z Y 2013 Rare Met. Mater. Eng. 42 2477
|
[8] |
Huang W, Luo X, Gan C K, Quek S Y and Liang G C 2014 Phys. Chem. Chem. Phys. 16 10866
|
[9] |
Mak K F, He K L, Lee C, Lee G H, Hone J, Heinz T F and Shan J 2013 Nat. Mater. 12 207
|
[10] |
Jones A M, Yu H Y, Ghimire N J, Wu S F, Aivazian G, Ross J S, Zhao B, Yan J Q, Mandrus D G, Xiao D, Yao W and Xu X D 2013 Nat. Nanotechnol. 8 634
|
[11] |
Chen Z P, He J J, Zhou P, Na J and Sun L Z 2015 Comput. Mater. Sci. 110 102
|
[12] |
Cao J, Cui L and Pan J 2013 Acta Phys. Sin. 62 187102 (in Chinese)
|
[13] |
Andriotis A N and Menon M 2014 Phys. Rev. B 90 125304
|
[14] |
Wu M S, Xu B, Liu G and Quyang C Y 2013 Acta Phys. Sin. 62 037103 (in Chinese)
|
[15] |
Shi H L, Pan H, Zhang Y W and Yakobson B I 2013 Phys. Rev. B 87 155304
|
[16] |
Zhao X, Dai X Q, Xia C X, Wang T X and Peng Y T 2015 Solid State Commun. 215 1
|
[17] |
Ma Y D, Dai Y, Guo M, Niu C W, Lu J B and Huang B B 2011 Phys. Chem. Chem. Phys. 13 15546
|
[18] |
Zhao X, Xia C X, Wang T X, Peng Y T and Dai X Q 2015 J. Alloys Compd. 649 357
|
[19] |
Ghosh C K, Sarkar D, Mitra M K and Chattopadhyay K K 2013 J. Phys. Appl. Phys. 46 395304
|
[20] |
Zhang H, Fan X L, Yang Y and Xiao P 2015 J. Alloys Compd. 635 307
|
[21] |
Kresse G and Furthmüller J 1996 Comput. Mater. Sci. 6 15
|
[22] |
Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
|
[23] |
Blöchl P E 1994 Phys. Rev. B 50 17953
|
[24] |
Dudarev S L, Botton G A, Savrasov S Y, Humphreys C J and Sutton A P 1998 Phys. Rev. B 57 1505
|
[25] |
Du X S, Li Q X, Su H B and Yang J L 2006 Phys. Rev. B 74 233201
|
[26] |
Mishra R, Zhou W, Pennycook S J, Pantelides S T and Idrobo J C 2013 Phys. Rev. B 88 144409
|
[27] |
Wang Y Z, Wang B L, Huang R, Gao B L, Kong F J and Zhang Q F 2014 Phys. E Low-Dimens. Syst. Nanostructure 63 276
|
[28] |
Henkelman G, Arnaldsson A and Jónsson H 2006 Comput. Mater. Sci. 36 354
|
[29] |
Bader R F W 1985 Acc. Chem. Res. 18 9
|
[30] |
Tongay S, Zhou J, Ataca C, Lo K, Matthews T S, Li J B, Grossman J C, and Wu J Q 2012 Nano Lett. 12 5576
|
[31] |
Li J, Hu M L, Yu Z Z, Zhong J X and Sun L Z 2012 Chem. Phys. Lett. 532 40
|
[32] |
Li C D, Zhao J L, Zhong C G, Dong Z C and Fang J H 2014 Acta Phys. Sin. 63 087502 (in Chinese)
|
[33] |
Li N N, Li H, Tang R L, Han D D, Zhao Y S, Gao W, Zhu P W and Wang X 2014 Chin. Phys. B 23 046105
|
[34] |
Masrour R, Hamedoun M, Benyoussef A, Hlil E K, Mounkachi O and Moussaoui H E 2014 Chin. Phys. Lett. 31 037501
|
[35] |
Ataca C and Ciraci S 2010 Phys. Rev. B 82 165402
|
[36] |
Power S R and Ferreira M S 2013 Crystals 3 49
|
[37] |
Hu F, Zhang G Y, Yang D, Zhang X L, Xue L P and Zhang L 2013 Chin. Phys. Lett. 30 087803
|
[38] |
Zheng Y L, Lu M C, Guo H X and Bao X L 2015 Acta Phys. Sin. 64 177501 (in Chinese)
|
[39] |
Cui Y, Li Y R, Li R Y and Wang Y P 2014 Chin. Phys. B 23 067504
|
[40] |
Zheng Y L, Wang X X, Ge Z L, Guo H L, Yan G F, Dai S H, Zhu X L and Tian X B 2013 Acta Phys. Sin. 62 227701 (in Chinese)
|
[41] |
Sarma D D, Mahadevan P, Saha-Dasgupta T, Ray S and Kumar A 2000 Phys. Rev. Lett. 85 2549
|
[42] |
Tian Y, Shen S P, Cong J Z, Yan L Q, Chai Y S and Sun Y 2016 Chin. Phys. B 25 017601
|
No Suggested Reading articles found! |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
Altmetric
|
blogs
Facebook pages
Wikipedia page
Google+ users
|
Online attention
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
View more on Altmetrics
|
|
|