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完整後設資料紀錄
DC 欄位 | 值 | 語言 |
---|---|---|
dc.contributor.advisor | 周美吟(Mei-Yin Chou) | |
dc.contributor.author | Chia-Wei Hsing | en |
dc.contributor.author | 邢家維 | zh_TW |
dc.date.accessioned | 2021-06-08T02:46:31Z | - |
dc.date.copyright | 2017-09-22 | |
dc.date.issued | 2017 | |
dc.date.submitted | 2017-09-15 | |
dc.identifier.citation | [1] A. K. Geim and I. V. Grigorieva, “Van der Waals heterostructures”, Nature, 499, 419–425 (2013)
[2] K. S. Novoselov, A. Mishchenko, A. Carvalho and A. H. Castro Neto, “2D materials and van der Waals heterostructures”, Science, 353, 6298 (2016) [3] J.Kang, S. Tongay, J. Zhou, J. Li and J. Wu, “Band offsets and heterostructures of two-dimensional semiconductors”, Appl. Phys. Lett. 102, 012111 (2013) [4] Y. Liang, S. Huang, R. Soklaski and L. Yang, “Quasiparticle band-edge energy and band offsets of monolayer of molybdenum and tungsten chalcogenides”, Appl. Phys. Lett. 103, 042106 (2013) [5] S. Tongay, W. Fan, J. Kang, J. Park, U. Koldemir, J. Suh, D. S. Narang, K. Liu, J. Ji, J. Li, R. Sinclair and J. Wu, “Tuning interlayer coupling in large-area heterostructures with CVD-grown MoS2 and WS2 Monolayers”, ACS Nano Lett. 14, 3185–3190 (2014) [6] Y.Gong, J. Lin, X. Wang, G. Shi, S. Lei, Z. Lin, X. Zou, G. Ye, R. Vajtai, B. I. Yakobson, H. Terrones, M. Terrones, B. K. Tay, J. Lou, S. T. Pantelides, Z. Liu, W. Zhou and P. M. Ajayan, “Vertical and in-plane heterostructures from WS2/MoS2 monolayers”, Nat. Mater. 13, 1135–1142 (2014) [7] 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. Nanotech. 9, 682–686 (2014) [8] Y. Yu, S. Hu, L. Su, L. Huang, Y. Liu, Z. Jin, A. A. Purezky, D. B. Geohegan, K. W. Kim, Y. Zhang and L. Cao, ACS Nano Lett. 15, 486–491 (2015) [9] H. Wang, J. Bang, Y. Sun, L. Liang, D. West, V. Meunier and S. Zhang, “The role of collective motion in the ultrafast charge transfer in van der Waals heterostructures”, Nat. Commun. 7, 11504 (2016) [10] K. Kośmider and J. Fernández-Rossier, “Electronic properties of the MoS2-WS2 heterojunction”, Phys. Rev. B 87, 075451 (2013) [11] H. P. Komsa and A. V. Krasheninnikov, ”Electronic structures and optical properties of realistic transition metal dichalcogenide heterostructures from first principles”, Phys. Rev. B 88, 085318 (2013) [12] J. Harris and R. O. Jones, “The surface energy of a bounded electron gas”, J. Phys. F: Met. Phys. 4, 1170–1186 (1974) [13] D. C. Langreth and J. P. Perdew, “The exchange-correlation energy of a metallic surface”, Solid State Commun. 17, 1425–1429 (1975) [14] S. Grimme, “Accurate description of van der Waals complexes by density functional theory including empirical corrections”, J. Comput. Chem. 25, 1463–1473 (2004) [15] S. Grimme, “Semiemperical GGA-type density functional constructed with a long-range dispersion correction”, J. Comput. Chem. 27, 1787–1799 (2006) [16] S. Grimme, J. Antony, S. Ehrlich and H. Krieg, “A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu”, J. Chem. Phys. 132, 154104 (2010) [17] M. Dion, H. Rydberg, E. Schröder, D. C. Langreth and B. I. Lundqvist, “van der Waals density functional for general geometries”, Phys. Rev. Lett. 92, 22–25 (2004) [18] J. Klimeš, D. Bowler and A. Michaelides, “van der Waals density functionals applied to solids”, Phys. Rev. B 83, 195131 (2011) [19] J. Klimeš, D. R. Bowler and A. Michaelides, “Chemical accuracy for the van der Waals density functional”, J. Phys.: Condens. Matter 22, 022201 (2010) [20] Y. Zhang and W. Yang, “Comment on generalized gradient approximation made simple”, Phys. Rev. Lett. 80, 890 (1998) [21] A. D. Becke, “On the large-gradient behavior of the density functional exchange energy”, J. Chem. Phys. 85, 7184 (1986) [22] A. D. Becke, “Density-functional exchange-energy approximation with correct asymptotic behavior”, Phys. Rev. A 38, 3098–3100 (1988) [23] J. He, K. Hummer and C. Franchini, “Stacking effects on the electronic and optical properties of bilayer transition metal dichalcogenides MoS2, MoSe2, WS2, and WSe2”, Phys. Rev. B 89, 075409 (2014) [24] P. E. Blöchl, “Projector augmented-wave method”, Phys. Rev. B 50, 17953 (1994) [25] G. Kresse and J. Furthmüller, “Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set”, Phys. Rev. B 54, 11169–11186 (1996) [26] E. D. Murray, K. Lee and D. C. Langreth, “Investigation of exchange energy density functional accuracy for interacting molecules”, J. Chem. Theory Comput. 5, 2754–2762 (2009) [27] H. Peelaers and C. G. Van de Walle, “First-principles study of van der Waals interactions in MoS2 and MoO3”, J. Phys.: Condens. Matter 26, 305502 (2014) [28] K. Hermann, “Periodic overlayers and Moiré patterns: theoretical studies of geometric properties”, J. Phys.: Condens. Matter 24, 314210 (2012) [29] P. Zeller and S. Günther, “What are the possible Moiré patterns of graphene on hexagonally packed surfaces? Universal solution for hexagonal coincidence lattices, derived by a geometric construction”, New Journal of Physics 16, 083028 (2014) [30] A. Togo and I. Tanaka, “First principles phonon calculations in materials science”, Scr. Mater. 108, 1–5 (2015) [31] Z. Y. Zhu, Y. C. Cheng and U. Schwingenschlögl, “Giant spin-orbit-induced spin splitting in two-dimensional transition-metal dichalcogenide semiconductors”, Phys. Rev. B 84, 153402 (2011) [32] K. Liu, L. Zhang, T. Cao, C. Jin, D. Qiu, Q. Zhou, A. Zettl, P. Yang, S. G. Louie and F. Wang, “Evolution of interlayer coupling in twisted molybdenum disulfide bilayers”, Nat. Commun. 5, 4966 (2014) [33] A. M. van der Zande, J. Kunstmann, A. Chernikov, D. A. Chenet, Y. M. You, X. X. Zhang, P. Y. Huang, T. C. Berkelbach, L. Wang, F. Zhang, M. S. Hybertsen, D. A. Muller, D. R. Reichman, T. F. Heinz and J. C. Hone, “Tailoring the electronic structure in bilayer molybdenum disulfide via interlayer twist”, ACS Nano Lett. 14, 3869–3875 (2014) | |
dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/20369 | - |
dc.description.abstract | With distinctive properties, heterostructures comprising semiconducting transition metal dichalcogenides (TMDs) have gained prominence recently owing to their prospects in versatile electronic and optoelectronic applications, as well as as a platform for studying valley physics. The weakness of van der Waals interaction between adjacent layers enables the variability in stacking configuration, which may induce variation in interlayer coupling and thereby the modification of structural and electronic properties. To systematically explore the stacking effects in MoS_2/WS_2 heterobilayers, we perform first-principles calculations for comprehensive different stacking configurations, including six coherent and twelve twisted ones. Three coherent stackings are confirmed to be most stable and expected to be predominant upon growth, in agreement with previous experimental reports. Further, all the most stable stackings are shown to exhibit indirect band gap regardless of the presence of spin-orbit coupling (SOC). Intriguingly, we find for all stackings a significant correlation between the interlayer coupling and the equilibrium interlayer distance, the latter of which depends largely on the atomic registry. This is consistent with another finding that while the interlayer distance and coupling as well as the structural stability vary among different coherent stackings, they all remain nearly unchanged in twisted systems despite the presence of disorder in atomic registry. Such invariance against rotation could stem from the subtle balance achieved by the average of spatially varying interlayer interaction over the Moire unit cell. For angles approaching 0/60 degree, the concomitant emergence of local regions featuring high-symmetry stackings may serve to characterize the structural and electronic properties in twisted systems. We demonstrate the evolution of corrugation over rotation angle and argue that the modulation amplitude should not grow beyond 0.3 angstrom. For all twisted systems, the inclusion of SOC modifies the global VBM from Gamma to K point. We observe that the charge density of Gamma-VBM shows no spatial variation until 7.3/52.7 degree, where the corrugation is more pronounced. The present study may suggest the general behaviors of semiconducting TMDs heterobilayers, as well as shed light on future experiments. | en |
dc.description.provenance | Made available in DSpace on 2021-06-08T02:46:31Z (GMT). No. of bitstreams: 1 ntu-106-R02222029-1.pdf: 11879308 bytes, checksum: 616caac2272d654d8f551a027cf80868 (MD5) Previous issue date: 2017 | en |
dc.description.tableofcontents | 1 Introduction 1
2 Computational methods and theoretical background 5 2.1 Description of van der Waals interaction . . . . . . . . . . . . . . . . . . 5 2.1.1 van der Waals interactions . . . . . . . . . . . . . . . . . . . . . 5 2.1.2 Assessment on vdW-DF functionals . . . . . . . . . . . . . . . . 6 2.2 Hexagonal Moiré patterns . . . . . . . . . . . . . . . . . . . . . . . . . . 8 2.2.1 Formation of commensurate structures . . . . . . . . . . . . . . . 8 2.2.2 Vector identities in matrix representation . . . . . . . . . . . . . 13 3 MoS2/WS2 heterobilayer with coherent stacking 17 3.1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17 3.2 Stacking configurations . . . . . . . . . . . . . . . . . . . . . . . . . . . 18 3.3 Computational details . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20 3.4 Structural parameters, energetics and stability . . . . . . . . . . . . . . . 21 3.4.1 Equilibrium interlayer distances and adhesive energies . . . . . . 21 3.4.2 Phonon dispersions and low-frequency (LF) Raman modes . . . . 23 3.5 Stacking effects on electronic properties (without SOC) . . . . . . . . . . 26 3.5.1 Band structures and band alignment . . . . . . . . . . . . . . . . 26 3.5.2 Gap dependence on interlayer distance and lateral registry . . . . 28 3.6 Stacking effects on electronic properties (with SOC) . . . . . . . . . . . 31 3.6.1 Band structures . . . . . . . . . . . . . . . . . . . . . . . . . . . 31 3.6.2 Gap dependence on interlayer distance . . . . . . . . . . . . . . . 32 4 Twisted MoS2/WS2 heterobilayer 35 4.1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 35 4.2 Computational details . . . . . . . . . . . . . . . . . . . . . . . . . . . . 36 4.3 Structural properties . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 37 4.3.1 Equilibrium interlayer distances . . . . . . . . . . . . . . . . . . 37 4.3.2 Atomic modulation . . . . . . . . . . . . . . . . . . . . . . . . . 38 4.4 Energy landscape . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 42 4.4.1 Adhesive energy . . . . . . . . . . . . . . . . . . . . . . . . . . 42 4.4.2 Low frequency (LF) Raman modes . . . . . . . . . . . . . . . . 44 4.4.3 Summary . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 44 4.5 Stacking effects on electronic properties (with SOC) . . . . . . . . . . . 45 4.5.1 Gap dependence on rotation angle and interlayer distance . . . . . 45 4.5.2 Spatial variation in electronic properties . . . . . . . . . . . . . . 48 5 Conclusion and discussions 51 References 53 | |
dc.language.iso | en | |
dc.title | 二硫化鉬/二硫化鎢異質雙層材料的第一原理研究 | zh_TW |
dc.title | First-principles study on MoS_2/WS_2 heterobilayers | en |
dc.type | Thesis | |
dc.date.schoolyear | 105-2 | |
dc.description.degree | 碩士 | |
dc.contributor.oralexamcommittee | 魏金明(Ching-Ming Wei),江台章(Tai-Chang Chiang) | |
dc.subject.keyword | 二維材料,異質結構,二硫化鉬,二硫化鎢,第一原理, | zh_TW |
dc.subject.keyword | van der Waals heterostructures,transition metal dichalcogenides,first-principles calculation,Moire patterns, | en |
dc.relation.page | 56 | |
dc.identifier.doi | 10.6342/NTU201704211 | |
dc.rights.note | 未授權 | |
dc.date.accepted | 2017-09-18 | |
dc.contributor.author-college | 理學院 | zh_TW |
dc.contributor.author-dept | 物理學研究所 | zh_TW |
顯示於系所單位: | 物理學系 |
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