Interlayer coupling effect in van der Waals heterostructures of transition metal dichalcogenides

Abstract

Van der Waals (vdW) heterobilayers formed by two-dimensional (2D) transition metal dichalcogenides (TMDCs) created a promising platform for various electronic and optical properties. ab initio band results indicate that the band offset of type-II band alignment in TMDCs vdW heterobilayer could be tuned by introducing Janus WSSe monolayer, instead of an external electric field. On the basis of symmetry analysis, the allowed interlayer hopping channels of TMDCs vdW heterobilayer were determined, and a four-level k·p model was developed to obtain the interlayer hopping. Results indicate that the interlayer coupling strength could be tuned by interlayer electric polarization featured by various band offsets. Moreover, the difference in the formation mechanism of interlayer valley excitons in different TMDCs vdW heterobilayers with various interlayer hopping strength was also clarified.

Keywords

van der Waals heterostructures / transition metal dichalcogenides / interlayer coupling effects / k· p model / interlayer exciton

References

[1] K. Mak and J. Shan, Photonics and optoelectronics of 2D semiconductor transition metal dichalcogenides, Nat. Photonics 10(4), 216 (2016)

[2] J. R. Schaibley, H. Yu, G. Clark, P. Rivera, J. S. Ross, K. L. Seyler, W. Yao, and X. Xu, Valleytronics in 2D materials, Nat. Rev. Mater. 1(11), 16055 (2016)

[3] X. Xu, W. Yao, D. Xiao, and T. F. Heinz, Spin and pseudospins in layered transition metal dichalcogenides, Nat. Phys. 10(5), 343 (2014)

[4] H. Zeng, J. Dai, W. Yao, D. Xiao, and X. Cui, Valley polarization in MoS2 monolayers by optical pumping, Nat. Nanotechnol. 7(8), 490 (2012)

[5] C. Robert, D. Lagarde, F. Cadiz, G. Wang, B. Lassagne, T. Amand, A. Balocchi, P. Renucci, S. Tongay, B. Urbaszek, and X. Marie, Exciton radiative lifetime in transition metal dichalcogenide monolayers, Phys. Rev. B 93(20), 205423 (2016)

[6] G. Moody, C. Kavir Dass, K. Hao, C.H. Chen, L.J. Li, A. Singh, K. Tran, G. Clark, X. Xu, G. Berghäuser, E. Malic, A. Knorr, and X. Li, Intrinsic homogeneous linewidth and broadening mechanisms of excitons in monolayer transition metal dichalcogenides, Nat. Commun. 6(1), 8315 (2015)

[7] C. Mai, A. Barrette, Y. Yu, Y. G. Semenov, K. W. Kim, L. Cao, and K. Gundogdu, Many-body effects in valleytronics: Direct measurement of valley lifetimes in single-layer MoS₂, Nano Lett. 14(1), 202 (2014)

[8] A. Singh, K. Tran, M. Kolarczik, J. Seifert, Y. Wang, K. Hao, D. Pleskot, N. M. Gabor, S. Helmrich, N. Owschimikow, U. Woggon, and X. Li, Long-lived valley polarization of intravalley trions in monolayer WSe₂, Phys. Rev. Lett. 117(25), 257402 (2016)

[9] H. Yu, X. Cui, X. Xu, and W. Yao, Valley excitons in two-dimensional semiconductors, Natl. Sci. Rev. 2(1), 57 (2015)

[10] A. M. Jones, H. Yu, J. S. Ross, P. Klement, N. J. Ghimire, J. Yan, D. G. Mandrus, W. Yao, and X. Xu, Spin–layer locking effects in optical orientation of exciton spin in bilayer WSe₂, Nat. Phys. 10(2), 130 (2014)

[11] P. Rivera, J. R. Schaibley, A. M. Jones, J. S. Ross, S. Wu, G. Aivazian, P. Klement, K. Seyler, G. Clark, N. J. Ghimire, J. Yan, D. G. Mandrus, W. Yao, and X. Xu, Observation of long-lived interlayer excitons in monolayer MoSe₂–WSe₂ heterostructures, Nat. Commun. 6(1), 6242 (2015)

[12] L. A. Jauregui, A. Y. Joe, K. Pistunova, D. S. Wild, A. A. High, Y. Zhou, G. Scuri, K. De Greve, A. Sushko, C. H. Yu, T. Taniguchi, K. Watanabe, D. J. Needleman, M. D. Lukin, H. Park, and P. Kim, Electrical control of interlayer exciton dynamics in atomically thin heterostructures, Science 366(6467), 870 (2019)

[13] Z. Wang, Y. H. Chiu, K. Honz, K. F. Mak, and J. Shan, Electrical tuning of interlayer exciton gases in WSe₂ bilayers, Nano Lett. 18(1), 137 (2018)

[14] I. Paradisanos, S. Shree, A. George, N. Leisgang, C. Robert, K. Watanabe, T. Taniguchi, R. J. Warburton, A. Turchanin, X. Marie, I. C. Gerber, and B. Urbaszek, Controlling interlayer excitons in MoS₂ layers grown by chemical vapor deposition, Nat. Commun. 11(1), 2391 (2020)

[15] W. Yao, D. Xiao, and Q. Niu, Valley-dependent optoelectronics from inversion symmetry breaking, Phys. Rev. B 77(23), 235406 (2008)

[16] D. Xiao, W. Yao, and Q. Niu, Valley-contrasting physics in graphene: Magnetic moment and topological transport, Phys. Rev. Lett. 99(23), 236809 (2007)

[17] S. Wu, J. S. Ross, G. B. Liu, G. Aivazian, A. Jones, Z. Fei, W. Zhu, D. Xiao, W. Yao, D. Cobden, and X. Xu, Electrical tuning of valley magnetic moment through symmetry control in bilayer MoS₂, Nat. Phys. 9(3), 149 (2013)

[18] X. Hong, J. Kim, S. F. Shi, Y. Zhang, C. Jin, Y. Sun, S. Tongay, J. Wu, Y. Zhang, and F. Wang, Ultrafast charge transfer in atomically thin MoS₂/WS₂ heterostructures, Nat. Nanotechnol. 9(9), 682 (2014)

[19] P. Rivera, J. R. Schaibley, A. M. Jones, J. S. Ross, S. Wu, G. Aivazian, P. Klement, K. Seyler, G. Clark, N. J. Ghimire, J. Yan, D. G. Mandrus, W. Yao, and X. Xu, Observation of long-lived interlayer excitons in monolayer MoSe₂–WSe₂ heterostructures, Nat. Commun. 6(1), 6242 (2015)

[20] P. Rivera, K. L. Seyler, H. Yu, J. R. Schaibley, J. Yan, D. G. Mandrus, W. Yao, and X. Xu, Valley-polarized exciton dynamics in a 2D semiconductor heterostructure, Science 351(6274), 688 (2016)

[21] S. Gao, L. Yang, and C. D. Spataru, Interlayer coupling and gate-tunable excitons in transition metal dichalcogenide heterostructures, Nano Lett. 17(12), 7809 (2017)

[22] P. Rivera, H. Yu, K. L. Seyler, N. P. Wilson, W. Yao, and X. Xu, Interlayer valley excitons in heterobilayers of transition metal dichalcogenides, Nat. Nanotechnol. 13(11), 1004 (2018)

[23] W. T. Hsu, B. H. Lin, L. S. Lu, M. H. Lee, M. W. Chu, L. J. Li, W. Yao, W. H. Chang, and C. K. Shih, Tailoring excitonic states of van der Waals bilayers through stacking configuration, band alignment, and valley spin, Sci. Adv. 5(12), eaax7407 (2019)

[24] G. Kresse and J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 54(16), 11169 (1996)

[25] J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77(18), 3865 (1996)

[26] G. Kresse and D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B 59(3), 1758 (1999)

[27] H. J. Monkhorst and J. D. Pack, Special points for Brillouin-zone integrations, Phys. Rev. B 13(12), 5188 (1976)

[28] G. Graziano, J. Klimes, F. Fernandez-Alonso, and A. Michaelides, Improved description of soft layered materials with van der Waals density functional theory, J. Phys.: Condens. Matter 24(42), 424216 (2012)

[29] G. B. Liu, D. Xiao, Y. Yao, X. Xu, and W. Yao, Electronic structures and theoretical modelling of two-dimensional group-VIB transition metal dichalcogenides, Chem. Soc. Rev. 44(9), 2643 (2015)

[30] Q. Tong, H. Yu, Q. Zhu, Y. Wang, X. Xu, and W. Yao, Topological mosaics in moiré superlattices of van der Waals heterobilayers, Nat. Phys. 13(4), 356 (2017)

[31] Z. Gong, G. B. Liu, H. Yu, D. Xiao, X. Cui, X. Xu, and W. Yao, Magnetoelectric effects and valley-controlled spin quantum gates in transition metal dichalcogenides bilayers, Nat. Commun. 4(1), 2053 (2013)

[32] W. T. Hsu, B. H. Lin, L. S. Lu, M. H. Lee, M. W. Chu, L. J. Li, W. Yao, W. H. Chang, and C. K. Shih, Tailoring excitonic states of van der Waals bilayers through stacking configuration, band alignment, and valley spin, Sci. Adv. 5(12), eaax7407 (2019)

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