Citation: TAN Miao, ZHANG Lei, LIANG Wanzhen. Theoretical Study on Intrinsic Structures and Properties of vdW Heterostructures of Transition Metal Dichalcogenides (WX₂) and Effect of Strains[J]. Acta Physico-Chimica Sinica, ;2019, 35(4): 385-393. doi: 10.3866/PKU.WHXB201805291 shu

Theoretical Study on Intrinsic Structures and Properties of vdW Heterostructures of Transition Metal Dichalcogenides (WX₂) and Effect of Strains

State Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials, and Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian Province, P. R. China

Corresponding author: LIANG Wanzhen, liangwz@xmu.edu.cn
Received Date: 9 April 2018
Revised Date: 14 May 2018
Accepted Date: 25 May 2018
Available Online: 29 April 2018
Fund Project: The project was supported by the National Natural Science Foundation of China (21573177)the National Natural Science Foundation of China 21573177

Two-dimensional transition metal dichalcogenides (TMDs) possess the potential to be widely applied in optoelectronic devices, sensors, photocatalysis, and many other fields because of their intrinsic physical, chemical, and mechanical properties. Generally, the van der Waals (vdW) heterostructures fabricated from these TMDs exhibit excellent electronic properties. However, the spectral responses of most vdW heterostructures are limited by the inherent band gaps; it is thus essential to tune the band gaps for specific applications. In this paper, we performed a first-principles theoretical study on the structures and properties of WX₂ (X = S, Se, Te), as well as the vdW heterostructures WS₂/WSe₂, WS₂/WTe₂, and WSe₂/WTe₂. The impacts of the number of layers on the properties of WX₂ and the strain on the band gaps of vdW heterostructures were demonstrated. We found that every monolayer WX₂ (X = S, Se, Te) is a direct gap semiconductor, and as the number of layers increases, their band gaps decrease and they become indirect bandgap semiconductors. The spin-orbit coupling (SOC) effect on their band structures is significant and can decrease the band gap by approximately 300 meV compared with those that do no incorporate SOC effects. The properties of WX₂ can be accurately described by the HSE06 + SOC approach. WS₂/WSe₂, WS₂/WTe₂, and WSe₂/WTe₂ heterostructures are direct gap semiconductors with band gaps of 1.10, 0.32, and 0.61 eV, respectively. These three heterostructures exhibit type-II band alignments, which facilitate photo-induced electron-hole separation. In addition, they have quite small electron and hole effective masses, indicating that the separated electrons and holes can move very quickly to reduce the recombination rate of electrons and holes. There is an explicit red-shift of the optical absorption spectra of the three heterostructures compared with those of the monolayer components, and the most obvious redshift occurs in WSe₂/WTe_2. Both uniaxial and biaxial strains can alter the band gaps of these vdW heterostructures. Once the strain exceeds 4%, a transition from semiconductor to metal characteristics occurs. This work provides a way to tune the electronic properties and band gaps of vdW heterostructures for incorporation in high-performance optoelectronic devices.
- 2D materials,
- TMDs,
- van der Waals heterostructure,
- Strain,
- Band gap
1. [1]
  Yin, Z.; Li, H.; Li, H.; Jiang, L.; Shi, Y.; Sun, Y.; Lu, G.; Zhang, Q.; Chen, X.; Zhang, H. ACS Nano 2012, 6, 74. doi: 10.1021/nn2024557 doi: 10.1021/nn2024557
2. [2]
  Lu, Q.; Yu, Y.; Ma, Q.; Chen, B.; Zhang, H. Adv. Mater. 2016, 28, 1917. doi: 10.1002/adma.201503270 doi: 10.1002/adma.201503270
3. [3]
  Arul, N. S.; Han, J. I. Mater. Lett. 2016, 181, 345. doi: 10.1016/j.matlet.2016.06.065 doi: 10.1016/j.matlet.2016.06.065
4. [4]
  Sun, Z.; Martinez, A.; Wang, F. Nat. Photonics 2016, 10, 227. doi: 10.1038/nphoton.2016.15 doi: 10.1038/nphoton.2016.15
5. [5]
  Xia, F.; Wang, H.; Xiao, D.; Dubey, M. Nat. Photonics 2014, 8, 899. doi: 10.1038/nphoton.2014.271 doi: 10.1038/nphoton.2014.271
6. [6]
  Gupta, A.; Sakthivel, T.; Seal, S. Prog. Mater. Sci. 2015, 73, 44. doi: 10.1016/j.pmatsci.2015.02.002 doi: 10.1016/j.pmatsci.2015.02.002
7. [7]
  Wang, Q. H.; Kalantar-Zadeh, K.; Kis, A.; Coleman, J. N.; Strano, M. S. Nat Nanotechnol. 2012, 7, 699. doi: 10.1038/nnano.2012.193 doi: 10.1038/nnano.2012.193
8. [8]
  Bhimanapati, G. R.; Lin, Z.; Meunier, V.; Jung, Y.; Cha, J.; Das, S.; Xiao, D.; Son, Y.; Strano, M. S.; Cooper, V.; et al. ACS Nano 2015, 9, 11509. doi: 10.1021/acsnano.5b05556 doi: 10.1021/acsnano.5b05556
9. [9]
  Huo, N.; Kang, J.; Wei, Z.; Li, S. S.; Li, J.; Wei, S. H. Adv. Funct. Mater. 2014, 24, 7025. doi: 10.1002/adfm.201401504 doi: 10.1002/adfm.201401504
10. [10]
  Choudhary, N.; Park, J.; Hwang, J. Y.; Chung, H. S.; Dumas, K. H.; Khondaker, S. I.; Choi, W.; Jung, Y. Sci. Rep. 2016, 6, 25456. doi: 10.1038/srep25456 doi: 10.1038/srep25456
11. [11]
  Yu, W. J.; Liu, Y.; Zhou, H.; Yin, A.; Li, Z.; Huang, Y.; Duan, X. Nat. Nanotechnol. 2013, 8, 952. doi: 10.1038/nnano.2013.219 doi: 10.1038/nnano.2013.219
12. [12]
  Ceballos, F.; Bellus, M. Z.; Chiu, H. Y.; Zhao, H. ACS Nano 2014, 8, 12717. doi: 10.1021/nn505736z doi: 10.1021/nn505736z
13. [13]
  Huang, C.; Wu, S.; Sanchez, A. M.; Peters, J. J. P.; Beanland, R.; Ross, J. S.; Rivera, P.; Yao, W.; Cobden, D. H.; Xu, X. Nat. Mater. 2014, 13, 1096. doi: 10.1038/nmat4064 doi: 10.1038/nmat4064
14. [14]
  Zhang, K.; Zhang, T.; Cheng, G.; Li, T.; Wang, S.; Wei, W.; Zhou, X.; Yu, W.; Sun, Y.; Wang, P.; et al. ACS Nano 2016, 10, 3852. doi: 10.1021/acsnano.6b00980 doi: 10.1021/acsnano.6b00980
15. [15]
  Zhang, W.; Wang, Q.; Chen, Y.; Wang, Z.; Andrew, T. S. W. 2D Mater. 2016, 3, 022001. doi: 10.1088/2053-1583/3/2/022001 doi: 10.1088/2053-1583/3/2/022001
16. [16]
  Britnell, L.; Ribeiro, R. M.; Eckmann, A.; Jalil, R.; Belle, B. D.; Mishchenko, A.; Kim, Y. J.; Gorbachev, R. V.; Georgiou, T.; Morozov, S. V.; et al. Science 2013, 340, 1311. doi: 10.1126/science.1235547 doi: 10.1126/science.1235547
17. [17]
  Chen, Y.; Wang, X.; Wu, G.; Wang, Z.; Fang, H.; Lin, T.; Sun, S.; Shen, H.; Hu, W.; Wang, J.; et al. Small 2018, 14, 1703293. doi: 10.1002/smll.201703293 doi: 10.1002/smll.201703293
18. [18]
  Mak, K. F.; Shan, J. Nat. Photonics 2016, 10, 216. doi: 10.1038/nphoton.2015.282 doi: 10.1038/nphoton.2015.282
19. [19]
  Chen, Y.; Xi, J.; Dumcenco, D. O.; Liu, Z.; Suenaga, K.; Wang, D.; Shuai, Z.; Huang, Y. S.; Xie, L. ACS Nano 2013, 7, 4610. doi: 10.1021/nn401420h doi: 10.1021/nn401420h
20. [20]
  Johari, P.; Shenoy, V. B. ACS Nano 2012, 6, 5449. doi: 10.1021/nn301320r doi: 10.1021/nn301320r
21. [21]
  Kang, J.; Li, J.; Li, S. S.; Xia, J. B.; Wang, L. W. Nano Lett. 2013, 13, 5485. doi: 10.1021/nl4030648 doi: 10.1021/nl4030648
22. [22]
  Rathi, S.; Lee, I.; Lim, D.; Wang, J.; Ochiai, Y.; Aoki, N.; Watanabe, K.; Taniguchi, T.; Lee, G. H.; Yu, Y. J.; et al. Nano Lett. 2015, 15, 5017. doi: 10.1021/acs.nanolett.5b01030 doi: 10.1021/acs.nanolett.5b01030
23. [23]
  Gong, Y.; Lin, J.; Wang, X.; Shi, G.; Lei, S.; Lin, Z.; Zou, X.; Ye, G.; Vajtai, R.; Yakobson, B. I.; et al. Nat. Mater. 2014, 13, 1135. doi: 10.1038/nmat4091 doi: 10.1038/nmat4091
24. [24]
  Zeng, Q.; Wang, H.; Fu, W.; Gong, Y.; Zhou, W.; Ajayan, P. M.; Lou, J.; Liu, Z. Small 2014, 11, 1868. doi: 10.1002/smll.201402380 doi: 10.1002/smll.201402380
25. [25]
  Kou, L.; Frauenheim, T.; Chen, C. J. Phys. Chem. Lett. 2013, 4, 1730. doi: 10.1021/jz400668d doi: 10.1021/jz400668d
26. [26]
  Zhang, C.; Chuu, C. P.; Ren, X.; Li, M. Y.; Li, L. J.; Jin, C.; Chou, M. Y.; Shih, C. K. Sci. Adv. 2017, 3, 1. doi: 10.1126/sciadv.1601459 doi: 10.1126/sciadv.1601459
27. [27]
  Lu, N.; Guo, H.; Li, L.; Dai, J.; Wang, L.; Mei, W. N.; Wu, X.; Zeng, X. C. Nanoscale 2014, 6, 2879. doi: 10.1039/C3NR06072A doi: 10.1039/C3NR06072A
28. [28]
  Zhang, C.; Li, M. Y.; Tersoff, J.; Han, Y.; Su, Y.; Li, L. J.; Muller, D. A.; Shih, C. K. Nat. Nano 2018, 13, 152. doi: 10.1038/s41565-017-0022-x doi: 10.1038/s41565-017-0022-x
29. [29]
  Seifert, G.; Terrones, H.; Terrones, M.; Jungnickel, G.; Frauenheim, T. Solid State Commun. 2000, 114, 245. doi: 10.1016/S0038-1098(00)00047-8 doi: 10.1016/S0038-1098(00)00047-8
30. [30]
  Elías, A. L.; Perea-López, N.; Castro-Beltrán, A.; Berkdemir, A.; Lv, R.; Feng, S. L.; Aaron, D.; Hayashi, T; Kim, Y. A.; Endo, M.; et al. ACS Nano 2013, 7, 5235. doi: 10.1021/nn400971k doi: 10.1021/nn400971k
31. [31]
  Liu, L.; Kumar, S. B.; Ouyang, Y.; Guo, J. IEEE Trans. Elec. Dev. 2011, 58, 3042. doi: 10.1109/TED.2011.2159221 doi: 10.1109/TED.2011.2159221
32. [32]
  Zhu, Z. Y.; Cheng, Y. C.; Schwingenschlögl, U. Phys. Rev. B 2011, 84, 15. doi: 10.1103/PhysRevB.84.153402 doi: 10.1103/PhysRevB.84.153402
33. [33]
  Xiao, D.; Liu, G. B.; Feng, W.; Xu, X.; Yao, W. Phys. Rev. Lett. 2012, 108, 196802. doi: 10.1103/PhysRevLett.108.196802 doi: 10.1103/PhysRevLett.108.196802
34. [34]
  Ruppert, C.; Chernikov, A.; Hill, H. M.; Rigosi, A. F.; Heinz, T. F. Nano Lett. 2017, 17, 644. doi: 10.1021/acs.nanolett.6b03513 doi: 10.1021/acs.nanolett.6b03513
35. [35]
  Horri, A.; Faez, R.; Pourfath, M.; Darvish, G. J. Appl. Phys. 2017, 121, 214503. doi: 10.1063/1.4984145 doi: 10.1063/1.4984145
36. [36]
  Jeong, H. Y.; Jin, Y.; Yun, S. J.; Zhao, J.; Baik, J.; Keum, D. H.; Lee, H. S.; Lee, Y. H. Adv. Mater. 2017, 29, 1. doi: 10.1063/1.49841451 doi: 10.1063/1.49841451
37. [37]
  Heyd, J.; Scuseria, G. E.; Ernzerhof, M. J. Chem. Phys. 2003, 118, 8207. doi: 10.1063/1.1564060 doi: 10.1063/1.1564060
38. [38]
  Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865. doi: 10.1103/PhysRevLett.77.3865 doi: 10.1103/PhysRevLett.77.3865
39. [39]
  Jariwala, D.; Howell, S. L.; Chen, K. S.; Kang, J.; Sangwan, V. K.; Filippone, S. A.; Turrisi, R.; Marks, T. J.; Lauhon, L. J.; Hersam, M. C. Nano Lett. 2016, 16, 497. doi: 10.1021/acs.nanolett.5b04141 doi: 10.1021/acs.nanolett.5b04141
40. [40]
  Ding, Y.; Wang, Y.; Ni, J.; Shi, L.; Shi, S.; Tang, W. Phys. B: Condens. Matter 2011, 406, 2254. doi: 10.1016/j.physb.2011.03.044 doi: 10.1016/j.physb.2011.03.044
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Theoretical Study on Intrinsic Structures and Properties of vdW Heterostructures of Transition Metal Dichalcogenides (WX2) and Effect of Strains

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通讯作者: 陈斌, bchen63@163.com

Theoretical Study on Intrinsic Structures and Properties of vdW Heterostructures of Transition Metal Dichalcogenides (WX₂) and Effect of Strains