1. College of Optical and Electronic Technology, China Jiliang University, Hangzhou 310018, China 2. College of Science, China Jiliang University, Hangzhou 310018, China 3. National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Science, Shanghai 200083, China
Van der Waals semiconductor heterostructures (VSHs) composed of two or more two-dimensional (2D) materials with different band gaps exhibit huge potential for exploiting high-performance multifunctional devices. The application of 2D VSHs in atomically thin devices highly depends on the control of their carrier type and density. Herein, on the basis of comprehensive first-principles calculations, we report a new strategy to manipulate the doping polarity and carrier density in a class of 2D VSHs consisting of atomically thin transition metal dichalcogenides (TMDs) and α-In2X3 (X = S, Se) ferroelectrics via switchable polarization field. Our calculated results indicate that the band bending of In2X3 layer driven by the FE polarization can be utilized for engineering the band alignment and doping polarity of TMD/In2X3 VSHs, which enables us to control their carrier density and type of the VSHs by the orientation and magnitude of local FE polarization field. Inspired by these findings, we demonstrate that doping-free p−n junctions achieved in MoTe2/In2Se3 VSHs exhibit high carrier density (1013−1014 cm−2), and the inversion of the VHSs from n−p junctions to p−i−n junctions has been realized by the polarization switching from upward to downward states. This work provides a nonvolatile and nondestructive doping strategy for obtaining programmable p−n van der Waals (vdW) junctions and opens the possibilities for self-powered and multifunctional device applications.
Simon J. , Protasenko V. , Lian C. , Xing H. , Jena D. . Polarization-induced hole doping in wide-band-gap uniaxial semiconductor heterostructures. Science, 2010, 327(5961): 60 https://doi.org/10.1126/science.1183226
2
D. Sau J. , M. Lutchyn R. , Tewari S. , Das Sarma S. . Generic new platform for topological quantum computation using semiconductor heterostructures. Phys. Rev. Lett., 2010, 104(4): 040502 https://doi.org/10.1103/PhysRevLett.104.040502
3
Siegert C. , Ghosh A. , Pepper M. , Farrer I. , A. Ritchie D. . The possibility of an intrinsic spin lattice in high-mobility semiconductor heterostructures. Nat. Phys., 2007, 3(5): 315 https://doi.org/10.1038/nphys559
4
Narayan J. , Oktyabrsky S. . Formation of misfit dislocations in thin film heterostructures. J. Appl. Phys., 2002, 92(12): 7122 https://doi.org/10.1063/1.1521789
5
Liu X. , Cao D. , Yao Y. , Tang P. , Zhang M. , Chen X. , Shu H. . Heteroepitaxial growth and interface band alignment in a large-mismatch CsPbI3/GaN heterojunction. J. Mater. Chem. C, 2022, 10(6): 1984 https://doi.org/10.1039/D1TC05533J
6
Yang R. , Fan J. , Sun M. . Transition metal dichalcogenides (TMDCs) heterostructures: Optoelectric properties. Front. Phys., 2022, 17(4): 43202 https://doi.org/10.1007/s11467-022-1176-z
7
Mak K. , Shan J. . Photonics and Optoelectronics of 2D semiconductor transition metal dichalcogenides. Nat. Photonics, 2016, 10(4): 216 https://doi.org/10.1038/nphoton.2015.282
8
Liu H. , Du Y. , Deng Y. , D. Ye P. . Semiconducting black phosphorus: synthesis, transport properties and electronic applications. Chem. Soc. Rev., 2015, 44(9): 2732 https://doi.org/10.1039/C4CS00257A
9
Zhang S. , Guo S. , Chen Z. , Wang Y. , Gao H. , Gómez-Herrero J. , Ares P. , Zamora F. , Zhu Z. , Zeng H. . Recent progress in 2D group-VA semiconductors: from theory to experiment. Chem. Soc. Rev., 2018, 47(3): 982 https://doi.org/10.1039/C7CS00125H
10
Liu Y. , O. Weiss N. , Duan X. , C. Cheng H. , Huang Y. , Duan X. . Van der Waals heterostructures and devices. Nat. Rev. Mater., 2016, 1(9): 16042 https://doi.org/10.1038/natrevmats.2016.42
11
Y. Wang Y. , P. Li F. , Wei W. , B. Huang B. , Dai Y. . Interlayer coupling effect in van der Waals heterostructures of transition metal dichalcogenides. Front. Phys., 2021, 16(1): 13501 https://doi.org/10.1007/s11467-020-0991-3
12
Zhang L. , Zhang Z. , Wu F. , Wang D. , Gogna R. , Hou S. , Watanabe K. , Taniguchi K. , Kulkarni K. , Kuo T. , R. Forrest S. , Deng H. . Twist-angle dependence of moiré excitons in WS2/MoSe2 heterobilayers. Nat. Commun., 2020, 11(1): 5888 https://doi.org/10.1038/s41467-020-19466-6
13
R. Rosenberger M. , J. Chuang H. , Phillips M. , P. Oleshko V. , M. McCreary K. , V. Sivaram S. , S. Hellberg C. , T. Jonker B. . Twist angle-dependent atomic reconstruction and moiré patterns in transition metal dichalcogenide heterostructures. ACS Nano, 2020, 14(4): 4550 https://doi.org/10.1021/acsnano.0c00088
14
Chen H. , Wen X. , Zhang J. , Wu T. , Gong Y. , Zhang X. , Yuan J. , Yi C. , Lou J. , M. Ajayan P. , Zhuang W. , Zhang G. , Zheng J. . Ultrafast formation of interlayer hot excitons in atomically thin MoS2/WS2 heterostructures. Nat. Commun., 2016, 7(1): 12512 https://doi.org/10.1038/ncomms12512
15
F. Rigosi A. , M. Hill H. , Li Y. , Chernikov A. , F. Heinz T. . Probing interlayer interactions in transition metal dichalcogenide heterostructures by optical spectroscopy: MoS2/WS2 and MoSe2/WSe2. Nano Lett., 2015, 15(8): 5033 https://doi.org/10.1021/acs.nanolett.5b01055
16
Guo J. , Wang L. , Yu Y. , Wang P. , Huang Y. , Duan X. . SnSe/MoS2 van der Waals heterostructure junction field-effect transistors with nearly ideal subthreshold slope. Adv. Mater., 2019, 31(49): 1902962 https://doi.org/10.1002/adma.201902962
17
Cheng Y. , Tang P. , Liang P. , Liu X. , Cao D. , Chen X. , Shu H. . Sulfur-driven transition from vertical to lateral growth of 2D SnS−SnS2 heterostructures and their band alignments. J. Phys. Chem. C, 2020, 124(50): 27820 https://doi.org/10.1021/acs.jpcc.0c09101
18
Xu J. , Jia J. , Lai S. , Ju J. , Lee S. . Tunneling field effect transistor integrated with black phosphorus-MoS2 junction and ion gel dielectric. Appl. Phys. Lett., 2017, 110(3): 033103 https://doi.org/10.1063/1.4974303
19
J. Liang S. , Cheng B. , Cui X. , Miao F. . Van der Waals heterostructures for high-performance device applications: Challenges and opportunities. Adv. Mater., 2020, 32: 1903800
20
Cheng R. , Wang F. , Yin L. , Wang Z. , Wen Y. , A. Shifa T. , He J. . High-performance, multifunctional devices based on asymmetric van der Waals heterostructures. Nat. Electron., 2018, 1(6): 356 https://doi.org/10.1038/s41928-018-0086-0
21
P. Komsa H. , Kotakoski J. , Kurasch S. , Lehtinen O. , Kaiser U. , V. Krasheninnikov A. . Two-dimensional transition metal dichalcogenides under electron irradiation: Defect production and doping. Phys. Rev. Lett., 2012, 109(3): 035503 https://doi.org/10.1103/PhysRevLett.109.035503
22
Zhang Q. , Ying H. , Li X. , Xiang R. , Zheng Y. , Wang H. , Su J. , Xu M. , Zheng X. , Maruyama S. , Zhang X. . Controlled doping engineering in 2D MoS2 crystals toward performance augmentation of optoelectronic devices. ACS Appl. Mater. Interfaces, 2021, 13(27): 31861 https://doi.org/10.1021/acsami.1c07286
23
Gong Y. , Yuan H. , L. Wu C. , Tang P. , Z. Yang S. , Yang A. , Li G. , Liu B. , van de Groep J. , L. Brongersma M. , F. Chisholm M. , C. Zhang S. , Zhou W. , Cui Y. . Spatial controlled doping of two-dimensional SnS2 through intercalation for electronics. Nat. Nanotechnol., 2018, 13(4): 294 https://doi.org/10.1038/s41565-018-0069-3
24
Kiriya D. , Tosun M. , Zhao P. , S. Kang J. , Javey A. . Air-stable surface charge transfer doping of MoS2 by benzyl viologen. J. Am. Chem. Soc., 2014, 136(22): 7853 https://doi.org/10.1021/ja5033327
25
Shi W. , Kahn S. , Jiang L. , Y. Wang S. , Z. Tsai H. , Wong D. , Taniguchi T. , Watanabe K. , Wang F. , F. Crommie M. , Zettl A. . Reversible writing of high mobility and high-carrier density doping patterns in two-dimensional van der Waals heterostructures. Nat. Electron., 2020, 3(2): 99 https://doi.org/10.1038/s41928-019-0351-x
26
Zhang R. , Xie Z. , An C. , Fan S. , Zhang Q. , Wu S. , Xu L. , Hu X. , Zhang D. , Sun D. , Chen J. , Liu J. . Ultraviolet light-induced persistent and degenerated doping in MoS2 for potential photocontrollable electronics applications. ACS Appl. Mater. Interfaces, 2018, 10(33): 27840 https://doi.org/10.1021/acsami.8b07196
27
Buscema M. , J. Groenendijk D. , A. Steele G. , S. J. van der Zant H. , Castellanos-Gomez A. . Photovoltaic effect in few-layer phosphorus PN junctions defined local electrostatic gating. Nat. Commun., 2014, 5(1): 4651 https://doi.org/10.1038/ncomms5651
28
Agnihotri P. , Dhakras P. , U. Lee J. . Bipolar junction transistors in two-dimensional WSe2 with large current and photocurrent grains. Nano Lett., 2016, 16(7): 4355 https://doi.org/10.1021/acs.nanolett.6b01444
Kong L. , Zhang X. , Tao Q. , Zhang M. , Dang W. , Li Z. , Feng L. , Liao L. , Duan X. , Liu Y. . Doping-free complementary WSe2 circuit via van der Waals metal integration. Nat. Commun., 2020, 11(1): 1866 https://doi.org/10.1038/s41467-020-15776-x
31
Wijethunge D. , Zhang L. , Tang C. , Du A. . Tunning band alignment and optical properites of 2D van der Waals heterostructure via ferroelectric polarization switching. Front. Phys., 2020, 15(6): 63504 https://doi.org/10.1007/s11467-020-0987-z
32
W. Chen J.T. Lo S.C. Ho S.S. Wong S.H. Y. Vu T.Q. Zhang X.D. Liu Y.Y. Chiou Y.X. Chen Y.C. Yang J.C. Chen Y.H. Chu Y.H. Lee Y.J. Chung C.M. Chen T.H. Chen C.L. Wu C., A gate-free monolayer WSe2 PN diode, Nat. Commun. 9(1), 3143 (2018)
33
Lu Z. , Serrao C. , I. Khan A. , You L. , C. Wong J. , Ye Y. , Zhu H. , Zhang X. , Salahuddin S. . Nonvolatile MoS2 field effect transistors directly gated by single crystalline epitaxial ferroelectric. Appl. Phys. Lett., 2017, 111(2): 023104 https://doi.org/10.1063/1.4992113
34
Nguyen A. , Sharma P. , Scott T. , Preciado E. , Klee V. , Sun D. , H. D. Lu I. , Barroso D. , H. Kim S. , Y. Shur V. , R. Akhmatkhanov A. , Gruverman A. , Bartels L. , A. Dowben P. . Toward ferroelectric control of monolayer MoS2. Nano Lett., 2015, 15(5): 3364 https://doi.org/10.1021/acs.nanolett.5b00687
35
Liu X. , Zhou X. , Pan Y. , Yang J. , Xiang H. , Yuan Y. , Liu S. , Luo H. , Zhang D. , Sun J. . Charge–ferroelectric transition in ultrathin Na0.5Bi4.5Ti4O15 flakes probed via a dual-gated full van der Waals transistor. Adv. Mater., 2020, 32(49): 2004813 https://doi.org/10.1002/adma.202004813
36
Wu G. , Wang X. , Chen Y. , Wu S. , Wu B. , Jiang Y. , Shen S. , Lin T. , Liu Q. , Wang X. , Zhou P. , Zhang S. , Hu W. , Meng X. , Chu J. , Wang J. . MoTe2 p–n homojunctions defined by ferroelectric polarization. Adv. Mater., 2020, 32(16): 1907937 https://doi.org/10.1002/adma.201907937
37
Wu G. , Tian B. , Liu L. , Lv W. , Wu S. , Wang X. , Chen Y. , Li J. , Wang Z. , Wu S. , Shen H. , Lin T. , Zhou P. , Liu Q. , Duan C. , Zhang S. , Meng X. , Wu S. , Hu W. , Wang X. , Chu J. , Wang J. . Programmable transition metal dichalcogenide homojunctions controlled by nonvolatile ferroelectric domains. Nat. Electron., 2020, 3(1): 43 https://doi.org/10.1038/s41928-019-0350-y
Belianinov A. , He Q. , Dziaugys A. , Maksymovych P. , Eliseev E. , Borisevich A. , Morozovska A. , Banys J. , Vysochanskii Y. , V. Kalinin S. . CuInP2S6 room temperature layered ferroelectric. Nano Lett., 2015, 15(6): 3808 https://doi.org/10.1021/acs.nanolett.5b00491
41
Ding W. , Zhu J. , Wang J. , Gao Y. , Xiao D. , Gu Y. , Zhang Z. , Zhu W. . Prediction of intrinsic two-dimensional frroelectrics in In2Se3 and other III2−VI3 van der Waals materials. Nat. Commun., 2017, 8(1): 14956 https://doi.org/10.1038/ncomms14956
42
Higashitarumizu N. , Kawamoto H. , J. Lee C. , H. Lin B. , H. Chu F. , Yonemori I. , Nishimura T. , Wakabayashi K. , Chang W. , Nagashio K. . Purely in-plane ferroelectricity in monolayer SnS at room temperature. Nat. Commun., 2020, 11(1): 2428 https://doi.org/10.1038/s41467-020-16291-9
43
Yuan S. , Luo X. , L. Chan H. , Xiao C. , Dai Y. , Xie M. , Hao J. . Room-temperature ferroelectricity in MoTe2 down to the atomic monolayer limit. Nat. Commun., 2019, 10(1): 1775 https://doi.org/10.1038/s41467-019-09669-x
44
Xue F. , Hu W. , C. Lee K. , S. Lu L. , Zhang J. , L. Tang H. , Han A. , T. Hsu W. , Tu S. , H. Chang W. , H. Lien C. , H. He J. , Zhang Z. , J. Li L. , Zhang X. . Room-temperature ferroelectricity in hexagonally layered α-In2Se3 nanoflakes down to the monolayer limit. Adv. Funct. Mater., 2018, 28(50): 1803738 https://doi.org/10.1002/adfm.201803738
45
Quereda J. , Biele R. , Rubio-Bollinger G. , Agrait N. , D’Agosta R. , Castellanos-Gomez A. . Strong quantum confinement effect in the optical properties of ultrathinα-In2Se3. Adv. Opt. Mater., 2016, 4(12): 1939 https://doi.org/10.1002/adom.201600365
46
Yang M. , Shu H. , Li Y. , Cao D. , Chen X. . Polarization-induced band alignment transition and nonvolatile p−n junctions in 2D van der Waals heterostructures. Adv. Electron. Mater., 2022, 8(3): 2101022 https://doi.org/10.1002/aelm.202101022
47
Kresse G. , Furthmüller J. . Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B, 1996, 54(16): 11169 https://doi.org/10.1103/PhysRevB.54.11169
48
C. Payne M. , P. Teter M. , C. Allan D. , A. Arias T. , D. Joannopoulos J. . Iterative minimization techniques for ab initio total-energy calculations: Molecular dynamics and conjugate gradients. Rev. Mod. Phys., 1992, 64(4): 1045 https://doi.org/10.1103/RevModPhys.64.1045
49
Grimme S. . Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J. Comput. Chem., 2006, 27(15): 1787 https://doi.org/10.1002/jcc.20495
50
Heyd J. , E. Scuseria G. , Ernzerhof M. . Hybrid functionals based on a screened coulomb potential. J. Chem. Phys., 2003, 118(18): 8207 https://doi.org/10.1063/1.1564060
F. Bader R., A quantum theory of molecular structure and its applications, Chem. Rev. 91(5), 893 (1991)
53
F. Io W. , Yuan S. , Y. Pang S. , W. Wong L. , Zhao J. , Hao J. . Temperature- and thickness-dependence of robust out-of-plane ferroelectricity in CVD grown ultrathin van der Waals α-In2Se3 layers. Nano Res., 2020, 13(7): 1897 https://doi.org/10.1007/s12274-020-2640-0
54
Peng R. , Ma Y. , Zhang S. , Huang B. , Kou L. , Dai Y. . Self-doped p–n junctions in two-dimensional In2X3 van der Waals materials. Mater. Horiz., 2020, 7(2): 504 https://doi.org/10.1039/C9MH01109A
55
Björkman T. , Gulans A. , V. Krasheninnikov A. , M. Nieminen R. . Van der Waals bonding in layered compounds from advanced density-functional first-principles calculations. Phys. Rev. Lett., 2012, 108(23): 235502 https://doi.org/10.1103/PhysRevLett.108.235502
56
Yang M. , Shu H. , Tang P. , Liang P. , Cao D. , Chen X. . Intrinsic polarization-induced enhanced ferromagnetism and self-doped p–n junctions in CrBr3/GaN van der Waals heterostructures. ACS Appl. Mater. Interfaces, 2021, 13(7): 8764 https://doi.org/10.1021/acsami.0c21532
57
J. Jeon P. , T. Lee Y. , Y. Lim J. , S. Kim J. , K. Hwang D. , Im S. . Black phosphorus−zinc oxide nanomaterial heterojunction for p−n diode and junction field-effect transistor. Nano Lett., 2016, 16(2): 1293 https://doi.org/10.1021/acs.nanolett.5b04664
58
K. Srivastava P. , Hassan Y. , Gebredingle Y. , Jung J. , Kang B. , J. Yoo W. , Singh B. , Lee C. . Van der waals broken-gap p−n heterojunction tunnel diode based on black Phosphorus and rhenium disulfide. ACS Appl. Mater. Interfaces, 2019, 11(8): 8266 https://doi.org/10.1021/acsami.8b22103
59
Qu D. , Liu X. , Huang M. , Lee C. , Ahmed F. , Kim H. , S. Ruoff R. , Hone J. , J. Yoo W. . Carrier-type modulation and mobility improvement of thin MoTe2. Adv. Mater., 2017, 29(39): 1606433 https://doi.org/10.1002/adma.201606433
60
Xie Y. , Wu E. , Fan S. , Geng G. , Hu X. , Xu L. , Wu S. , Liu J. , Zhang D. . Modulation of MoTe2/MoS2 van der Waals heterojunctions for multifunctional devices using N2O plasma with an opposite doping effect. Nanoscale, 2021, 13(16): 7851 https://doi.org/10.1039/D0NR08814E
61
E. Kim J. , T. Kang W. , Tu Vu V. , R. Kim Y. , S. Shin Y. , Lee I. , Y. Won U. , H. Lee B. , Kim K. , L. Phan T. , H. Lee Y. , J. Yu W. . Ideal PN photodiode using doping controlled WSe2−MoSe2 lateral heterostructure. J. Mater. Chem. C, 2021, 9(10): 3504 https://doi.org/10.1039/D0TC05625A
62
H. Lee C. , H. Lee G. , M. van der Zande A. , Chen W. , Li Y. , Han M. , Cui X. , Arefe G. , Nuckolls C. , F. Heinz T. , Guo J. , Hone J. , Kim P. . Atomically thin p–n junctions with van der Waals heterointerfaces. Nat. Nanotechnol., 2014, 9(9): 676 https://doi.org/10.1038/nnano.2014.150