MSCE  Vol.4 No.10 , October 2016
Electronic Structures and Magnetic Properties of Co-Adsorbed Monolayer WS2
Abstract: Using the first-principles density functional theory (DFT) calculations, we study the effects of Co adatom on the electronic and magnetic properties of monolayer WS2. The calculations show that, for the high symmetry adsorption sites (Tw, H and Ts) on the surface of monolayer WS2, Co atom prefers Tw site. The p-d hybridization mechanism for the magnetism results in the splitting of the energy levels near the Fermi energy. A total magnetic moment of ~1.0 μB is found in WS2 system with one Co adsorbed and local magnetic moment which mainly focuses on the adsorption site. For Tw adsorption position, we further investigate the formation energy of the ferromagnetic (FM) and the antiferromagnetic (AFM) states under different monolayer coverage (ML) of Co atoms. The FM configurations are relatively stable at 0.50 ML and 1.0 ML. The local density of states (LDOS) and band calculations reveal that both of them present half-metal ferromagnetic materials’ property, which are the important preparation materials for spintronic devices.
Cite this paper: Xu, W. (2016) Electronic Structures and Magnetic Properties of Co-Adsorbed Monolayer WS2. Journal of Materials Science and Chemical Engineering, 4, 32-41. doi: 10.4236/msce.2016.410004.

[1]   Butler, S.Z., Hollen, S.M., Cao, L., Cui, Y., et al. (2013) Progress, Challenges, and Opportunities in Two-Dimensional Materials beyond Graphene. ACS Nano, 4, 2898-2926.

[2]   Chhowalla, M., Shin, S.H., Eda, G., Li, L.-J., Loh, K.P. and Zhang, H. (2013) The Chemistry of Two-Dimensional Layered Transition Metal Dichalcogenidenanosheets. Nature Nanotechnology, 5, 263-275.

[3]   Liu, H., Han, H. and Zhao, J. (2015) Atomistic Insight into the Oxidation of Monolayer Transition Metal Dichalcogenides: From Structures to Electronic Properties. RSC Advances, 5, 17572-17572.

[4]   Yazyev, O.V. and Kis, A. (2014) MoS2 and Semiconductors in the Flatland. Materials Today, 18, 1369-7021.

[5]   Ding, Y., Wang, Y., Ni, J., Shi, L., Shi, S. and Tang, W. (2011) First Principles Study of Structural, Vibrational and Electronic Properties of Graphene-Like MX2 (M = Mo, Nb, W, Ta; X = S, Se, Te) Monolayers. Physica B, 406, 2254-2260.

[6]   Radisavljevic, B., Radenovic, A., Brivio, J., Giacometti, V. and Kis, A. (2011) Single-Layer MoS2 Transistors. Nature Nanotechnology, 6, 147-150.

[7]   Wang, Q.H., Kis, A., Kourosh, K.-Z., Coleman, J.N. and Strano, M.S. (2012) Electronics and Optoelectronics of Two-Dimensional Transition Metal Dichalcogenides. Nature Nanotechnology, 7, 699-712.

[8]   Drescher, T., Niefind, F., Bensch, W. and Grunert, W. (2012) Sulfide Catalysis without Coordinatively Unsaturated Sites: Hydrogenation, Cis-Trans Isomerization, and H2/D2 Scrambling over MoS2 and WS2. Journal of the American Chemical Society, 134, 18896- 18899.

[9]   Balog, R., et al. (2010) Bandgap Opening in Graphene Induced by Patterned Hydrogen Adsorption. Nature Materials, 9, 315-319.

[10]   Shiva, K., Ramakrishna Matte, H.S.S., Rajendra, H.B., Bhattacharyya, A.J. and Rao, C.N.R. (2013) Employing Synergistic Interactions between Few-Layer WS2 and Reduced Graphene Oxide to Improve Lithium Storage, Cyclability and Ratecapability of Li-Ion Batteries. Nano Energy, 2, 787-793.

[11]   Zhou, L., Yan, S., Pan, L., et al. (2016) A Scalable Sulfuration of WS2 to Improve Cyclability and Capability of Lithium-Ion Batteries. Nano Research, 9, 857-865.

[12]   Yue, Q., Shao, Z., Chang, S. and Li, J. (2013) Adsorption of Gas Molecules on Monolayer MoS2 and Effect of Applied Electric Field. Nanoscale Research Letters, 8, 425.

[13]   Rastogi, P., Kumar, S., Bhowmick, S., Agarwal, A. and Chauhan, Y.H. (2014) Doping Strategies for Monolayer MoS2 via Surface Adsorption: A Systematic Study. Journal of Physical Chemistry C, 118, 30309-30314.

[14]   Ataca, C. and Ciraci, S. (2011) Functionalization of Single-Layer MoS2 Honeycomb Structures. Journal of Physical Chemistry C, 115, 13303-13311.

[15]   Dolui, K., Rungger, I., Pemmaraju, C.D. and Sanvito, S. (2013) Possible Doping Strategies for MoS2 Monolayers: An Ab Initio Study. Physical Review B, 88, Article ID: 075420.

[16]   Rastogi, P., Kumar, S., Bhowmick, S., Agarwal, A. and Chauhan, Y.H. (2014) Doping Strategies for Monolayer MoS2 via Surface Adsorption: A Systematic Study. Journal of Physical Chemistry C, 118, 30309-30314.

[17]   Chang, J., Larentis, S., Tutuc, E., Register, L.F. and Banerjee, S.K. (2014) Atomistic Simulation of the Electronic States of Adatoms in Monolayer MoS2. Applied Physics Letters, 104, Article ID: 141603.

[18]   Li, X.D., Fang, Y.M., Wu, S.Q. and Zhu, Z.Z. (2015) Adsorption of Alkali, Alkaline-Earth, Simple and 3D Transition Metal, and Nonmetal Atoms on Monolayer MoS2. AIP Advances, 5, Article ID: 057143.

[19]   Zhao, X., Xia, C., Wang, T. and Dai, X. (2016) Electronic and Magnetic Properties of X-Doped (X = Ti, Zr, Hf) Tungsten Disulphide Monolayer. Journal of Alloys and Compounds, 654, 574-579.

[20]   Menon, M. and Andriotis, A.N. (2014) Tunable Magnetic Properties of Transition Metal Doped MoS2. Physical Review B, 90, Article ID: 125304.

[21]   Ramasubramaniam, A. (2013) Mn-Doped Monolayer MoS2: An Atomically Thin Dilute Magnetic Semiconductor. Physical Review B, 87, Article ID: 195201.

[22]   Matte, H.S.S.R., Gomathi, A., Manna, A.K., Late, D.J., Datta, R., Pati, S.K. and Rao, C.N.R. (2010) MoS2 and WS2 Analogues of Graphene. Angewandte Chemie International Edition, 49, 4059-4062.

[23]   Yang, J., Voiry, D., Ahn, S.J., Kang, D., Kim, A.Y., Chhowalla, M. and Shin, H.S. (2013) Two-Dimensional Hybrid Nanosheets of Tungsten Disulfide and Reduced Graphene Oxide as Catalysts for Enhanced Hydrogen Evolution. Angewandte Chemie International Edition, 52, 13751-13754.

[24]   Fang, X.P., Hua, C.X., Wu, C.R., Wang, X.F., Shen, L.Y., Kong, Q.Y., Wang, J.Z., Hu, Y.S., Wang, Z.X. and Chen, L.Q. (2013) Synthesis and Electrochemical Performance of Graphene-Like WS2. Chemistry, 19, 5694-5700.

[25]   Zhao, W.J., Ghorannevis, Z., Chu, L.Q., Toh, M.L., Kloc, C., Tan, P.H. and Eda, G. (2013) Evolution of Electronic Structure in Atomically Thin Sheets of WS2 and WSe2. ACS Nano, 7, 791-797.

[26]   Zhao, X., Dai, X.Q., Xia, C.G., Wang, T.X. and Peng, Y.T. (2015) Electronic and Magnetic Properties of Mn-Doped Monolayer WS2. Solid State Communications, 215-216, 1-4.

[27]   Li, H., Liu, S., Huang, S., Yin, D., Li, C. and Wang, Z. (2016) Impurity-Induced Ferromagnetism and Metallicity of WS2 Monolayer. Ceramics International, 42, 2364-2369.

[28]   Ma, D. and Yang, Z. (2011) First Principles Studies of Pb Doping in Graphene: Stability, Energy Gap, and Spin-Orbit Splitting. New Journal of Physics, 13, Article ID: 123018.

[29]   Dai, X., Li, Y., Xie, M., Hu, G., Zhao, J. and Zhao, B. (2011) Structural Stability and Electronic, Magnetic Properties of Ge Adsorption on Defected Graphene: A First-Principles Study. Physica E, 43, 1461-1464.

[30]   Kresse, G. and Hafner, J. (1993) Ab Initio Molecular Dynamics for Open-Shell Transition Metals. Physical Review B, 48, 13115-13118.

[31]   Kresse, G. and Furthmüller, J. (1996) Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set. Computational Materials Science, 6, 15-50.

[32]   Kresse, G. and Furthmüller, J. (1996) Efficient Iterative Schemes for ab initio Total-Energy Calculations Using a Plane-Wave Basis Set. Physical Review B, 54, 11169-11186.

[33]   Perdew, J.P. and Zunger, A. (1981) Self-Interaction Correction to Density-Functional Approximations for Many-Electron Systems. Physical Review B, 23, 5048-5079.

[34]   Okamoto, Y. and Miyamoto, Y. (2001) Ab Initio Investigation of Physisorption of Molecular Hydrogen on Planar and Curved Graphenes. Journal of Physical Chemistry B, 105, 3470-3474.

[35]   Ao, Z., Jiang, Q., Zhang, R., Tan, T. and Li, S. (2009) Al Doped Graphene: A Promising Material for Hydrogen Storage at Room Temperature. Journal of Applied Physics, 105, Article ID: 074307.

[36]   Zhao, S.J., Xue, J.M. and Kang, W. (2014) Gas Adsorption on MoS2 Monolayer from First-Principles Calculations. Chemical Physics Letters, 595-596, 35-42.

[37]   Hu, A.M., Wang, L.L., Meng, B. and Xiao, W. (2015) Ab Initio Study of Magnetism in Nonmagnetic Metal Substituted Monolayer MoS2. Solid State Communications, 220, 67-71.

[38]   Perdew, J.P. and Zunger, A. (1981) Self-Interaction Correction to Density-Functional Approximations for Many-Electron Systems. Physical Review B, 23, 5048-5079.

[39]   Monkhorst, H.J. and Pack, J.D. (1976) Special Points for Brillouin-Zone Integrations. Physical Review B, 13, 5188-5192.