Beyond the Anderson rule: importance of interfacial dipole and hybridization in van der Waals heterostructures

Besse, Rafael; Silveira, Julian V.; Jiang, Zeyu; West, Damien; Zhang, Shengbai; Da Silva, Juarez F.

doi:10.1088/2053-1583/ac1902

Beyond the Anderson rule: importance of interfacial dipole and hybridization in van der Waals heterostructures

Journal Article · Thu Aug 12 00:00:00 EDT 2021 · 2D Materials

DOI:https://doi.org/10.1088/2053-1583/ac1902· OSTI ID:1831772

^[1]; Silveira, Julian V. ^[2]; Jiang, Zeyu ^[3]; West, Damien ^[3]; Zhang, Shengbai ^[3]; ^[2]

Univ. of Sao Paulo (Brazil); Rensselaer Polytechnic Inst., Troy, NY (United States); Rensselaer Polytechnic Institute
Univ. of Sao Paulo (Brazil)
Rensselaer Polytechnic Inst., Troy, NY (United States)

Vertical stacking of two-dimensional materials with weak van der Waals (vdW) interactions has laid the ground for breakthroughs in physics as well as in technological applications. Although vdW interactions dominate interlayer binding, interlayer electronic coupling may not be negligible and can lead to properties beyond the superposition of constituent monolayers. Here, studying heterobilayers of transition-metal dichalcogenides (MQ₂; M = Mo, Ni, Pt; Q = S, Se) by means of density functional theory calculations, we show two mechanisms that influence the band gaps of vdW heterostructures beyond the Anderson rule: (1) interfacial hybridization (mainly involving out-of-plane states, such as chalcogen p_z-states), which leads to an upshift in the valence band maxima and accordingly a decrease in the band gap. (2) Formation of an interfacial electric dipole, resulting in an effective gap increase in type-II junctions. While the former is material specific, depending on the proximity of p_z-states to each other and the valence band maxima, the latter can be generally described using a model based on the charge density decay outside the monolayers and the pristine band edge positions with respect to the vacuum level, irrespective of junction type.

View Accepted Manuscript (DOE)

Research Organization:: Rensselaer Polytechnic Inst., Troy, NY (United States)

Sponsoring Organization:: ANP; FAPESP; USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231; SC0002623

OSTI ID:: 1831772

Alternate ID(s):: OSTI ID: 23156046

Journal Information:: 2D Materials, Journal Name: 2D Materials Journal Issue: 4 Vol. 8; ISSN 2053-1583

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

References (45)

Band Alignment of 2D Transition Metal Dichalcogenide Heterojunctions Chiu, Ming-Hui; Tseng, Wei-Hsuan; Tang, Hao-Ling Advanced Functional Materials, Vol. 27, Issue 19 https://doi.org/10.1002/adfm.201603756	journal	September 2016
Recent Progress on 2D Noble‐Transition‐Metal Dichalcogenides Pi, Lejing; Li, Liang; Liu, Kailang Advanced Functional Materials, Vol. 29, Issue 51 https://doi.org/10.1002/adfm.201904932	journal	October 2019
Extraordinarily Strong Interlayer Interaction in 2D Layered PtS ₂ Zhao, Yuda; Qiao, Jingsi; Yu, Peng Advanced Materials, Vol. 28, Issue 12 https://doi.org/10.1002/adma.201504572	journal	February 2016
Two Dimensional Materials Beyond MoS ₂ : Noble-Transition-Metal Dichalcogenides Miró, Pere; Ghorbani-Asl, Mahdi; Heine, Thomas Angewandte Chemie International Edition, Vol. 53, Issue 11 https://doi.org/10.1002/anie.201309280	journal	February 2014
Improved grid-based algorithm for Bader charge allocation Sanville, Edward; Kenny, Steven D.; Smith, Roger Journal of Computational Chemistry, Vol. 28, Issue 5 https://doi.org/10.1002/jcc.20575	journal	January 2007
CellMatch: Combining two unit cells into a common supercell with minimal strain Lazić, Predrag Computer Physics Communications, Vol. 197 https://doi.org/10.1016/j.cpc.2015.08.038	journal	December 2015
Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides Rasmussen, Filip A.; Thygesen, Kristian S. The Journal of Physical Chemistry C, Vol. 119, Issue 23 https://doi.org/10.1021/acs.jpcc.5b02950	journal	June 2015
Lateral and Vertical Heterostructures of Transition Metal Dichalcogenides Aras, Mehmet; Kılıç, Çetin; Ciraci, S. The Journal of Physical Chemistry C, Vol. 122, Issue 3 https://doi.org/10.1021/acs.jpcc.7b08256	journal	January 2018
Esaki Diodes in van der Waals Heterojunctions with Broken-Gap Energy Band Alignment Yan, Rusen; Fathipour, Sara; Han, Yimo Nano Letters, Vol. 15, Issue 9 https://doi.org/10.1021/acs.nanolett.5b01792	journal	August 2015
Nanocavity Integrated van der Waals Heterostructure Light-Emitting Tunneling Diode Liu, Chang-Hua; Clark, Genevieve; Fryett, Taylor Nano Letters, Vol. 17, Issue 1 https://doi.org/10.1021/acs.nanolett.6b03801	journal	December 2016
First-Principles Exploration of Two-Dimensional Transition Metal Dichalcogenides Based on Fe, Co, Ni, and Cu Groups and Their van der Waals Heterostructures Besse, Rafael; Lima, Matheus P.; Da Silva, Juarez L. F. ACS Applied Energy Materials, Vol. 2, Issue 12 https://doi.org/10.1021/acsaem.9b01433	journal	November 2019
Blue Phosphorene/MS ₂ (M = Nb, Ta) Heterostructures As Promising Flexible Anodes for Lithium-Ion Batteries Peng, Qiong; Wang, Zhenyu; Sa, Baisheng ACS Applied Materials & Interfaces, Vol. 8, Issue 21 https://doi.org/10.1021/acsami.6b03368	journal	May 2016
High-Throughput Computational Screening of Vertical 2D van der Waals Heterostructures for High-efficiency Excitonic Solar Cells Linghu, Jiajun; Yang, Tong; Luo, Yongzheng ACS Applied Materials & Interfaces, Vol. 10, Issue 38 https://doi.org/10.1021/acsami.8b09454	journal	September 2018
Bilayer Lateral Heterostructures of Transition-Metal Dichalcogenides and Their Optoelectronic Response Sahoo, Prasana Kumar; Memaran, Shahriar; Nugera, Florence Ann ACS Nano, Vol. 13, Issue 11 https://doi.org/10.1021/acsnano.9b04957	journal	September 2019
Evolution of Electronic Structure as a Function of Layer Thickness in Group-VIB Transition Metal Dichalcogenides: Emergence of Localization Prototypes Zhang, Lijun; Zunger, Alex Nano Letters, Vol. 15, Issue 2 https://doi.org/10.1021/nl503717p	journal	January 2015
Dual-Gated MoS ₂ /WSe ₂ van der Waals Tunnel Diodes and Transistors Roy, Tania; Tosun, Mahmut; Cao, Xi ACS Nano, Vol. 9, Issue 2 https://doi.org/10.1021/nn507278b	journal	January 2015
2D transition metal dichalcogenides Manzeli, Sajedeh; Ovchinnikov, Dmitry; Pasquier, Diego Nature Reviews Materials, Vol. 2, Issue 8 https://doi.org/10.1038/natrevmats.2017.33	journal	June 2017
Van der Waals heterostructures Geim, A. K.; Grigorieva, I. V. Nature, Vol. 499, Issue 7459, p. 419-425 https://doi.org/10.1038/nature12385	journal	July 2013
One-pot growth of two-dimensional lateral heterostructures via sequential edge-epitaxy Sahoo, Prasana K.; Memaran, Shahriar; Xin, Yan Nature, Vol. 553, Issue 7686 https://doi.org/10.1038/nature25155	journal	January 2018
The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets Chhowalla, Manish; Shin, Hyeon Suk; Eda, Goki Nature Chemistry, Vol. 5, Issue 4, p. 263-275 https://doi.org/10.1038/nchem.1589	journal	April 2013
Evolution of interlayer coupling in twisted molybdenum disulfide bilayers Liu, Kaihui; Zhang, Liming; Cao, Ting Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms5966	journal	September 2014
Atomic reconstruction in twisted bilayers of transition metal dichalcogenides Weston, Astrid; Zou, Yichao; Enaldiev, Vladimir Nature Nanotechnology, Vol. 15, Issue 7 https://doi.org/10.1038/s41565-020-0682-9	journal	May 2020
General synthesis of two-dimensional van der Waals heterostructure arrays Li, Jia; Yang, Xiangdong; Liu, Yang Nature, Vol. 579, Issue 7799 https://doi.org/10.1038/s41586-020-2098-y	journal	March 2020
Device physics of van der Waals heterojunction solar cells Furchi, Marco M.; Höller, Florian; Dobusch, Lukas npj 2D Materials and Applications, Vol. 2, Issue 1 https://doi.org/10.1038/s41699-018-0049-3	journal	February 2018
Band alignments and heterostructures of monolayer transition metal trichalcogenides MX ₃ (M = Zr, Hf; X = S, Se) and dichalcogenides MX ₂ (M = Tc, Re; X=S, Se) for solar applications Zhao, Qiyi; Guo, Yaohui; Zhou, Yixuan Nanoscale, Vol. 10, Issue 7 https://doi.org/10.1039/C7NR08413G	journal	January 2018
Engineering graphene and TMDs based van der Waals heterostructures for photovoltaic and photoelectrochemical solar energy conversion Li, Changli; Cao, Qi; Wang, Faze Chemical Society Reviews, Vol. 47, Issue 13 https://doi.org/10.1039/C8CS00067K	journal	January 2018
A design rule for two-dimensional van der Waals heterostructures with unconventional band alignments Si, Yuan; Wu, Hong-Yu; Lian, Ji-Chun Physical Chemistry Chemical Physics, Vol. 22, Issue 5 https://doi.org/10.1039/C9CP06465F	journal	January 2020
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
Investigation of the band alignment at MoS ₂ /PtSe ₂ heterojunctions Wang, Wenjia; Li, Kuilong; Wang, Yang Applied Physics Letters, Vol. 114, Issue 20 https://doi.org/10.1063/1.5097248	journal	May 2019
Band alignment of two-dimensional lateral heterostructures Zhang, Junfeng; Xie, Weiyu; Zhao, Jijun 2D Materials, Vol. 4, Issue 1 https://doi.org/10.1088/2053-1583/aa50cc	journal	December 2016
Band alignment of transition metal dichalcogenide heterostructures Davies, Francis H.; Price, Conor J.; Taylor, Ned T. Physical Review B, Vol. 103, Issue 4 https://doi.org/10.1103/PhysRevB.103.045417	journal	January 2021
Ab initio molecular dynamics for open-shell transition metals Kresse, G.; Hafner, J. Physical Review B, Vol. 48, Issue 17 https://doi.org/10.1103/PhysRevB.48.13115	journal	November 1993
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Dipole correction for surface supercell calculations Bengtsson, Lennart Physical Review B, Vol. 59, Issue 19 https://doi.org/10.1103/PhysRevB.59.12301	journal	May 1999
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Band alignment of two-dimensional semiconductors for designing heterostructures with momentum space matching Özçelik, V. Ongun; Azadani, Javad G.; Yang, Ce Physical Review B, Vol. 94, Issue 3 https://doi.org/10.1103/PhysRevB.94.035125	journal	July 2016
Trends on band alignments: Validity of Anderson's rule in SnS 2 - and SnSe 2 -based van der Waals heterostructures Koda, Daniel S.; Bechstedt, Friedhelm; Marques, Marcelo Physical Review B, Vol. 97, Issue 16 https://doi.org/10.1103/PhysRevB.97.165402	journal	April 2018
Atomically Thin MoS2 A New Direct-Gap Semiconductor Mak, Kin Fai; Lee, Changgu; Hone, James Physical Review Letters, Vol. 105, Issue 13, Article No.136805 https://doi.org/10.1103/PhysRevLett.105.136805	journal	September 2010
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Ab initio investigation of structural stability and exfoliation energies in transition metal dichalcogenides based on Ti-, V-, and Mo-group elements Bastos, Carlos M. O.; Besse, Rafael; Da Silva, Juarez L. F. Physical Review Materials, Vol. 3, Issue 4 https://doi.org/10.1103/PhysRevMaterials.3.044002	journal	April 2019
Moiré excitons: From programmable quantum emitter arrays to spin-orbit–coupled artificial lattices Yu, Hongyi; Liu, Gui-Bin; Tang, Jianju Science Advances, Vol. 3, Issue 11 https://doi.org/10.1126/sciadv.1701696	journal	November 2017
2D materials and van der Waals heterostructures Novoselov, K. S.; Mishchenko, A.; Carvalho, A. Science, Vol. 353, Issue 6298 https://doi.org/10.1126/science.aac9439	journal	July 2016
Germanium-Gallium Arsenide Heterojunctions [Letter to the Editor] Anderson, R. L. IBM Journal of Research and Development, Vol. 4, Issue 3 https://doi.org/10.1147/rd.43.0283	journal	July 1960

Similar Records

Enhancement of van der Waals Interlayer Coupling through Polar Janus MoSSe

Journal Article · Wed Sep 16 20:00:00 EDT 2020 · Journal of the American Chemical Society · OSTI ID:1823364

Construction of van der Waals magnetic tunnel junction using ferromagnetic layered dichalcogenide

Journal Article · Mon Sep 07 00:00:00 EDT 2015 · Applied Physics Letters · OSTI ID:22482050

Twist Angle-Dependent Interlayer Exciton Lifetimes in van der Waals Heterostructures

Journal Article · Mon Jan 25 19:00:00 EST 2021 · Physical Review Letters · OSTI ID:1764224

Related Subjects

36 MATERIALS SCIENCE
77 NANOSCIENCE AND NANOTECHNOLOGY

Beyond the Anderson rule: importance of interfacial dipole and hybridization in van der Waals heterostructures

Citation Formats

References (45)

Similar Records

Related Subjects