Fe原子吸附对单层WS<sub>2</sub>结构和性质的影响

引用本文: 徐位云, 汪丽莉, 宓一鸣, 赵新新. Fe原子吸附对单层WS₂结构和性质的影响[J]. 物理化学学报, 2017, 33(9): 1765-1772. doi: 10.3866/PKU.WHXB201705102 shu

Citation: XU Wei-Yun, WANG Li-Li, MI Yi-Ming, ZHAO Xin-Xin. Effect of Adsorption of Fe Atoms on the Structure and Properties of WS₂ Monolayer[J]. Acta Physico-Chimica Sinica, 2017, 33(9): 1765-1772. doi: 10.3866/PKU.WHXB201705102 shu

Fe原子吸附对单层WS₂结构和性质的影响

1.
上海工程技术大学基础教学学院, 上海 201620;
2.
上海工程技术大学材料工程学院, 上海 201620
基金项目:
国家自然科学基金（11504228）资助项目

摘要: 本文采用基于密度泛函理论（DFT）的第一性原理方法研究了Fe原子吸附对单层WS₂结构和性质的影响。研究结果表明：Fe原子吸附在W原子的顶位最稳定，相应的原子吸附能为1.84 eV。Fe与衬底间的相互作用削弱了紧邻W-S键，使其键长增大0.011 nm。由于衬底原子的影响，Fe原子d轨道的电子重新分布，形成了2 μB左右的局域原子磁矩。在低覆盖度下（0.125和0.25 ML），磁性作用以超交换作用为主，铁磁序不稳定。而在高覆盖度下（0.5和1.0 ML），Fe原子间距减小，磁性作用以RKKY作用为主，铁磁序稳定。电子结构的计算结果显示，在高覆盖度下，Fe/WS₂结构在费米能级处的电子自旋极化率等于100%。自旋向上与向下通道分别为间接带隙的半导体和金属。在1.0 ML覆盖度下，自旋向上的禁带宽度约为0.94 eV。这说明Fe原子吸附可以将直接带隙的WS₂半导体转变成半金属，形成一种潜在的自旋电子器件材料。

关键词:

English

Effect of Adsorption of Fe Atoms on the Structure and Properties of WS₂ Monolayer

1.
College of Fundamental Studies, Shanghai University of Engineering Science, Shanghai 201620, P. R. China;
2.
School of Materials Engineering, Shanghai University of Engineering Science, Shanghai 201620, P. R. China
Received Date: 24 March 2017
Revised Date: 28 April 2017
Available Online: 10 May 2017
Fund Project:
The project was supported by the National Natural Science Foundation of China (11504228).

Abstract: In this work, first-principles calculations were performed to study the effect of the adsorption of Fe atoms on the structure and properties of the WS₂ monolayer. It was found that the most stable adsorption site for an Fe atom on WS₂ at low coverage (< 0.0625 ML) of the monolayer lies directly above the W atom and the atomic adsorption energy is ca. 1.84 eV. The interaction between the Fe and substrate atoms weakens the nearest W-S bonds which increases their bond length by ca. 0.011 nm. The orbital occupation of the adsorbed Fe atoms also undergoes redistribution. The 3d orbitals of Fe are fully occupied with the exception of the spin down channel of d_yz and d_xz orbitals. The magnetic interactions of Fe-Fe are mainly believed to involve super-exchange interactions which are mediated by the substrate. Thus the ferromagnetic order is unstable at low coverage. However, at high coverage, the distance between Fe-Fe decreases and the states close to the Fermi energy level induce magnetic interactions between the local magnetic moment and the itinerant electron, which are identified as RKKY interactions. In this manner, the ferromagnetic order is more stable at high coverage of the monolayer. The Density of state and band-structure calculations show that the spin polarization of Fe-WS₂ near the Fermi energy level is about 100%. The spin up channel acts as an indirect band gap semiconductor, while the another one acts as a metal. These calculations indicate that the Fe-WS₂ layer at high coverage could be half metallic, which can be potentially used to develop spin-based electronic materials.

Key words:

1. [1]
  (1) Wang, Q. H.; Kourosh, K. Z.; Kis, A.; Coleman, J. N.; Strano, M. S. Nat. Nanotech. 2012, 7, 699. doi: 10.1038/nnano.2012.193
2. [2]
  (2) Butler, S. Z.; Hollen, S. M.; Cao, L.Y.; et al. ACS Nano 2013, 7, 2898. doi: 10.1021/nn400280c
3. [3]
  (3) Yue, Q.; Shao, Z. Z.; Chang, S. L.; Li, J. B. Nanoscale Res. Lett. 2013, 8, 425. doi: 10.1186/1556-276X-8-425
4. [4]
  (4) Chhowalla, M.; Shin, H. S.; Eda, G.; Li, L. J.; Loh, K. P.; Zhang, H. Nat. Chem. 2013, 5, 263. doi: 10.1038/nchem.1589
5. [5]
  (5) Haldar, S.; Vovusha, H.; Yadav, M. K.; Eriksson, O.; Sanyal, B. Phys. Rev. B 2015, 92, 235408. doi: 10.1103/PhysRevB.92.235408
6. [6]
  (6) Liu, H. S.; Han, N. N.; Zhao, J. J. RSC Adv. 2015, 5, 17572. doi: 10.1039/C4RA17320A
7. [7]
  (7) Yazyev, O. V.; Kis, A. Mater. Today 2015, 18, 20. doi: 10.1016/j.mattod.2014.07.005
8. [8]
  (8) Wolf, S. A.; Awschalom, D. D.; Buhrman, R. A.; Daughton, J. M.; von Molnar, S.; Roukes, M. L.; Chtchelkanova, A. Y.; Treger, D. M. Science 2001, 294, 1488. doi: 10.1126/science.1065389
9. [9]
  (9) Cuticle, I.; Fabian, J.and Sarma, S. D. Rev. Mod. Phys. 2004, 76, 323. doi: 10.1103/RevModPhys.76.323
10. [10]
  (10) Felser, C.; Fecher, G. H.; Balke, B. Angew. Chem. Int. Ed. 2007, 46, 668. doi: 10.1002/anie.200601815
11. [11]
  (11) Zhu, H. J.; Ramsteiner, M.; Kostial, H.; Wassermeier, W.; SchönherrH.P.; Ploog, K, H. Phys. Rev. Lett. 2001, 87, 016601. doi: 10.1103/PhysRevLett.87.016601
12. [12]
  (12) Sun, H.; Li, B.; Zhao, J. J. Phys. Condens. Matter 2016, 28, 42. doi: 10.1088/0953-8984/28/42/425301
13. [13]
  (13) de Groot, R. A.; Mueller, F. M.; van Engen, P. G.; Buschow, K. H. J. Phys. Rev. Lett. 1983, 50, 2024. doi: 10.1103/PhysRevLett.50.2024
14. [14]
  (14) Nanda, B. R. K.; Dasgupta, I. J Phys. Condens. Matter 2003, 15, 7307. doi: 10.1088/0953-8984/17/33/008
15. [15]
  (15) Lewis, S.P.; Allen, P. B.; Sasaki, T. Phys. Rev. B 1997, 55, 10253. doi: 10.1103/PhysRevB.55.10253
16. [16]
  (16) Jedema, F. J.; Filip, A.T.; van Wees, B. J. Nature 2001, 410, 345. doi: 10.1038/35066533
17. [17]
  (17) Szotek, Z.; Temmerman, W. M.; Svane, A.; Petit, L.; Winter, H. Phys. Rev. B 2003, 68, 104411. doi: 10.1103/PhysRevB.68.104411
18. [18]
  (18) Liu, J.; Zhang, B. Chen, L.; Chen, P. D.; Dong, H. N.; Zheng, R. L. Acta Phys. -Chim. Sin. 2011, 27, 2101. [刘俊, 张博, 陈立, 陈培达, 董会宁, 郑瑞伦. 物理化学学报, 2011, 27, 2101.] doi:10.3866/PKU.WHXB20110724
19. [19]
  (19) Liu, J.; Liu, Y.; Chen, X. M.; Dong, H.N. Acta. Phys. -Chim. Sin. 2009, 25, 107. [刘俊, 刘宇, 陈希明, 董会宁. 物理化学学报, 2009, 25, 107.] doi: 10.3866/PKU.WHXB20090119
20. [20]
  (20) Kronik, L.; Jain, M.; Chelikowsky, J. R. Phys. Rev. B 2002, 66, 041203(R). doi: 10.1103/PhysRevB.66.041203
21. [21]
  (21) Hong, J.; Wu. R. Q. Appl. Phys. 2005, 97, 063911. doi: 10.1063/1.1857052
22. [22]
  (22) Picozzi, S.; Shishidou, T.; Freeman, A. J.; Delley, B. Phys. Rev. B 2003, 67, 165203. doi: 10.1103/PhysRevB.67.165203
23. [23]
  (23) Ramasubramaniam, A.; Naveh, D. Phys. Rev. B 2013, 87, 195201. doi:10.1103/PhysRevB.87.195201
24. [24]
  (24) Li, H. P.; Liu, S.; Huang, S. L.; Yin, D. Q.; Li, C. S.; Wang, Z. C. Ceram. Int. 2016, 42, 2364. doi: 10.1016/j.ceramint.2015.10.033
25. [25]
  (25) Zhao, X.; Dai, X. Q.; Xia, C. X.; Wang, T. X. Superlattices and Microst. 2015, 85, 339. doi: 10.1016/j.spmi.2015.06.007
26. [26]
  (26) Kresse, G.; Furthmuller, J. Phys. Rev. B 1996, 54, 11169. doi: 10.1103/PhysRevB.54.11169
27. [27]
  (27) Kresse, G.; Joubert, J. Phys. Rev. B 1999, 59, 1758. doi: 10.1103/PhysRevB.59.1758
28. [28]
  (28) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865. doi: 10.1103/PhysRevLett.77.3865
29. [29]
  (29) Monkhorst, H. J.; Pack, J. F. Phys. Rev. B 1979, 13, 5188. doi: 10.1103/PhysRevB.13.5188
30. [30]
  (30) Liu, H. S.; Han, N. N.; Ji, J. RSC Adv. 2015, 5, 17572. doi: 10.1039/C4RA17320A
31. [31]
  (31) Haldar, S.; Vovusha, H.; Yadav, M. K.; Eriksson, O.; Sanyal, B. Phys. Rev. B 2015, 92. 235408. doi: 10.1103/PhysRevB.92.235408
32. [32]
  (32) Lewis, S. R. Am. Mineral 1925, 10, 281-304. doi: http://rruff.info/doclib/am/vol10/AM10_281.pdf
33. [33]
  (33) Schwabe, N. F.; Elliott, R. J. Phys. Rev. B 1996, 54, 12953. doi: 10.1103/PhysRevB.54.12953
34. [34]
  (34) Litvinov, V. I.; Dugaev, V. K. Phys. Rev. B 1998, 58, 3584. doi: 10.1103/PhysRevB.58.3584
35. [35]
  (35) Ziener, C. H.; Glutsch S.; Bechstedt, F. Phys. Rev. B 2004, 70, 075205. doi: 10.1103/PhysRevB.70.075205

扫一扫看文章

计量

PDF下载量: 1
文章访问数: 843
HTML全文浏览量: 70

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Fe原子吸附对单层WS₂结构和性质的影响

English

Effect of Adsorption of Fe Atoms on the Structure and Properties of WS₂ Monolayer

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南：你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

计量

通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

Fe原子吸附对单层WS2结构和性质的影响

English

Effect of Adsorption of Fe Atoms on the Structure and Properties of WS2 Monolayer

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

计量

文章相关

通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

Fe原子吸附对单层WS₂结构和性质的影响

Effect of Adsorption of Fe Atoms on the Structure and Properties of WS₂ Monolayer

CCS Chemistry：颜徐州、鲍哲南：你的皮肤可能是一片SPMs