Two-dimensional polarized MoSSe/MoTe<sub>2</sub> van der Waals heterostructure: A polarization-tunable optoelectronic material

doi:10.1007/s11467-023-1330-2

Front. Phys.

2024, Vol. 19

Issue (1) : 13201 https://doi.org/10.1007/s11467-023-1330-2

RESEARCH ARTICLE

Two-dimensional polarized MoSSe/MoTe₂ van der Waals heterostructure: A polarization-tunable optoelectronic material

Fahhad Alsubaie¹, Munirah Muraykhan¹, Lei Zhang¹, Dongchen Qi¹, Ting Liao², Liangzhi Kou², Aijun Du¹(

), Cheng Tang¹(

)

¹. School of Chemistry and Physics, Centre for Materials Science, Queensland University of Technology, Brisbane, QLD 4001, Australia
². School of Mechanical, Medical and Process Engineering, Queensland University of Technology, Brisbane, QLD 4001, Australia

Download: PDF(4939 KB) HTML
Export: BibTeX | EndNote | Reference Manager | ProCite | RefWorks

Abstract

Two-dimensional (2D) heterostructures have shown great potential in advanced photovoltaics due to their restrained carrier recombination, prolonged exciton lifetime and improved light absorption. Herein, a 2D polarized heterostructure is constructed between Janus MoSSe and MoTe₂ monolayers and is systematically investigated via first-principles calculations. Electronically, the valence band and conduction band of the MoSSe−MoTe₂ (MoSeS−MoTe₂) are contributed by MoTe₂ and MoSSe layers, respectively, and its bandgap is 0.71 (0.03) eV. A built-in electric field pointing from MoTe₂ to MoSSe layers appears at the interface of heterostructures due to the interlayer carrier redistribution. Notably, the band alignment and built-in electric field make it a direct z-scheme heterostructure, benefiting the separation of photogenerated electron-hole pairs. Besides, the electronic structure and interlayer carrier reconstruction can be readily controlled by reversing the electric polarization of the MoSSe layer. Furthermore, the light absorption of the MoSSe/MoTe₂ heterostructure is also improved in comparison with the separated monolayers. Consequently, in this work, a new z-scheme polarized heterostructure with polarization-controllable optoelectronic properties is designed for highly efficient optoelectronics.

Keywords MoSSe/MoTe₂ photovoltaics ferroelectric heterostructure

Corresponding Author(s): Aijun Du,Cheng Tang

About author:

^* These authors contributed equally to this work.

Issue Date: 04 September 2023

Cite this article:

Fahhad Alsubaie,Munirah Muraykhan,Lei Zhang, et al. Two-dimensional polarized MoSSe/MoTe₂ van der Waals heterostructure: A polarization-tunable optoelectronic material[J]. Front. Phys. , 2024, 19(1): 13201.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-023-1330-2
https://academic.hep.com.cn/fop/EN/Y2024/V19/I1/13201

Fig.1 Top and side views of optimized geometries for (a) MoSSe?MoTe₂ and (b) MoSeS?MoTe₂ heterostructures, respectively. Yellow, green, brown and purple spheres represent sulfer, selenium, titanium and molybdenum atoms, respectively.

Tab.1 Lattice constants (?) and bandgaps (eV) (HSE functional) for MoSSe and MoTe₂ monolayer and MoSSe?MoTe₂ and MoSeS?MoTe₂ heterostructures. Formation energy (meV) and interlayer distance (?) of heterostructures.

Fig.2 (a, b) Band structures of MoSSe and MoTe₂ monolayers. (c) Electrostatic potential of MoSSe and MoTe₂ monolayers, respectively. The dipole correction is considered in these calculations. (d) Diagram illustration of band alignment of MoSSe?MoTe₂ and MoSeS?MoTe₂ heterostructures with interface of Se/Te and S/Te, respectively. Φ_x (x = S, Se and Te) represent the work functions estimated in (c) with x atomic surface. The potentials of valence (VB) and conduction (CB) bands are marked in the figure. (e, f) Orbital-resolved band structures and charge densities (iso-value of 0.012 e/?³) of VB and CB of MoSSe?MoTe₂ and MoSeS?MoTe₂ heterostructures, respectively. Red and Blue lines represent the contribution of orbitals from MoSSe and MoTe₂ layers, respectively.

Fig.3 Plane-averaged potential and charge density differences (iso-value of 0.0002 e/?³) for (a) MoSSe?MoTe₂ and (b) MoSeS?MoTe₂ heterostructures, respectively. Yellow and cyan area represent electron accumulation and depletion, respectively.

Fig.4 Electrostatic potential difference of (a) MoSSe?MoTe₂ and (b) MoSeS?MoTe₂ heterostructures. The calculated built-in electric fields of Se/Te and S/Te interface are given in the figure, respectively. (c) Z-Scheme type of band alignment in MoSSe?MoTe₂ heterostructure.

Fig.5 Light absorption between 300 nm and 1200 nm for MoSSe and MoTe₂ monolayers and MoSSe?MoTe₂ and MoSeS?MoTe₂ heterostructures. The incident AM 1.5G Solar flux is plotted as a reference.

1	Das S. , Pandey D. , Thomas J. , Roy T. . The role of graphene and other 2D materials in solar photovoltaics. Adv. Mater., 2019, 31(1): 1802722 https://doi.org/10.1002/adma.201802722
2	Li Q. , Li X. , Wageh S. , A. Al‐Ghamdi A. , Yu J. . CdS/graphene nanocomposite photocatalysts. Adv. Energy Mater., 2015, 5(14): 1500010 https://doi.org/10.1002/aenm.201500010
3	Han C. , Sun Q. , Li Z. , X. Dou S. . Thermoelectric enhancement of different kinds of metal chalcogenides. Adv. Energy Mater., 2016, 6(15): 1600498 https://doi.org/10.1002/aenm.201600498
4	Liu Z. , P. Lau S. , Yan F. . Functionalized graphene and other two-dimensional materials for photovoltaic devices: Device design and processing. Chem. Soc. Rev., 2015, 44(15): 5638 https://doi.org/10.1039/C4CS00455H
5	Li Z. , Li B. , Wu X. , A. Sheppard S. , Zhang S. , Gao D. , J. Long N. , Zhu Z. . Organometallic-functionalized interfaces for highly efficient inverted perovskite solar cells. Science, 2022, 376(6591): 416 https://doi.org/10.1126/science.abm8566
6	Ren J. , Bi P. , Zhang J. , Liu J. , Wang J. , Xu Y. , Wei Z. , Zhang S. , Hou J. . Molecular design revitalizes the low-cost PTV-polymer for highly efficient organic solar cells. Natl. Sci. Rev., 2021, 8(8): nwab031 https://doi.org/10.1093/nsr/nwab031
7	Tang C. , Zhang L. , Zhang C. , MacLeod J. , K. Ostrikov K. , Du A. . Highly stable two-dimensional gold selenide with large in-plane anisotropy and ultrahigh carrier mobility. Nanoscale Horiz., 2020, 5(2): 366 https://doi.org/10.1039/C9NH00586B
8	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
9	Gu X.Cui W.Li H.Wu Z.Zeng Z.T. Lee S.Zhang H.Sun B., A solution-processed hole extraction layer made from ultrathin MoS2 nanosheets for efficient organic solar cells, Adv. Energy Mater. 3(10), 1262 (2013)
10	Tang C. , Ma F. , Zhang C. , Jiao Y. , K. Matta S. , Ostrikov K. , Du A. . 2D boron dichalcogenides from the substitution of Mo with ionic B2 pair in MoX2 (X = S, Se and Te): High stability, large excitonic effect and high charge carrier mobility. J. Mater. Chem. C, 2019, 7(6): 1651 https://doi.org/10.1039/C8TC05408H
11	A. Wilson J. , Yoffe A. . The transition metal dichalcogenides discussion and interpretation of the observed optical, electrical and structural properties. Adv. Phys., 1969, 18(73): 193 https://doi.org/10.1080/00018736900101307
12	Splendiani A. , Sun L. , Zhang Y. , Li T. , Kim J. , Y. Chim C. , Galli G. , Wang F. . Emerging photoluminescence in monolayer MoS2. Nano Lett., 2010, 10(4): 1271 https://doi.org/10.1021/nl903868w
13	Li C. , Cao Q. , Wang F. , Xiao Y. , Li Y. , J. Delaunay J. , Zhu H. . Engineering graphene and TMDs based van der Waals heterostructures for photovoltaic and photoelectrochemical solar energy conversion. Chem. Soc. Rev., 2018, 47(13): 4981 https://doi.org/10.1039/C8CS00067K
14	Kim Y.Lee S.G. Song J.Y. Ko K.J. Woo W.W. Lee S.Park M.Lee H.Lee Z.Choi H.H. Kim W.Park J.Kim H., 2D transition metal dichalcogenide heterostructures for p- and n-type photovoltaic self-powered gas sensor, Adv. Funct. Mater. 30(43), 2003360 (2020)
15	Britnell L. , M. Ribeiro R. , Eckmann A. , Jalil R. , D. Belle B. , Mishchenko A. , J. Kim Y. , V. Gorbachev R. , Georgiou T. , V. Morozov S. , N. Grigorenko A. , K. Geim A. , Casiraghi C. , H. C. Neto A. , S. Novoselov K. . Strong light−matter interactions in heterostructures of atomically thin films. Science, 2013, 340(6138): 1311 https://doi.org/10.1126/science.1235547
16	Baranowski M. , Surrente A. , Klopotowski L. , M. Urban J. , Zhang N. , K. Maude D. , Wiwatowski K. , Mackowski S. , C. Kung Y. , Dumcenco D. , Kis A. , Plochocka P. . Probing the interlayer exciton physics in a MoS2/MoSe2/MoS2 van der Waals heterostructure. Nano Lett., 2017, 17(10): 6360 https://doi.org/10.1021/acs.nanolett.7b03184
17	Zheng X.Wei Y.Liu J.Wang S.Shi J.Yang H.Peng G.Deng C.Luo W.Zhao Y.Li Y.Sun K.Wan W.Xie H.Gao Y.Zhang X.Huang H., A homogeneous p−n junction diode by selective doping of few layer MoSe2 using ultraviolet ozone for high-performance photovoltaic devices, Nanoscale 11(28), 13469 (2019)
18	Zhang K. , Zhang T. , Cheng G. , Li T. , Wang S. , Wei W. , Zhou X. , Yu W. , Sun Y. , Wang P. , Zhang D. , Zeng C. , Wang X. , Hu W. , J. Fan H. , Shen G. , Chen X. , Duan X. , Chang K. , Dai N. . Interlayer transition and infrared photodetection in atomically thin type-II MoTe2/MoS2 van der Waals heterostructures. ACS Nano, 2016, 10(3): 3852 https://doi.org/10.1021/acsnano.6b00980
19	Akamatsu T.Ideue T.Zhou L.Dong Y.Kitamura S.Yoshii M.Yang D.Onga M.Nakagawa Y.Watanabe K.Taniguchi T.Laurienzo J.Huang J.Ye Z.Morimoto T.Yuan H.Iwasa Y., A van der Waals interface that creates in-plane polarization and a spontaneous photovoltaic effect, Science 372(6537), 68 (2021)
20	Zhang K. , Guo Y. , Ji Q. , Y. Lu A. , Su C. , Wang H. , A. Puretzky A. , B. Geohegan D. , Qian X. , Fang S. , Kaxiras E. , Kong J. , Huang S. . Enhancement of van der Waals interlayer coupling through polar Janus MoSSe. J. Am. Chem. Soc., 2020, 142(41): 17499 https://doi.org/10.1021/jacs.0c07051
21	Zhang J. , Jia S. , Kholmanov I. , Dong L. , Er D. , Chen W. , Guo H. , Jin Z. , B. Shenoy V. , Shi L. , Lou J. . Janus monolayer transition-metal dichalcogenides. ACS Nano, 2017, 11(8): 8192 https://doi.org/10.1021/acsnano.7b03186
22	Tang X.Kou L., 2D Janus transition metal dichalcogenides: Properties and applications, Phys. Status Solidi B 259(4), 2100562 (2022) (b)
23	Wijethunge D. , Zhang L. , Tang C. , Du A. . Tuning band alignment and optical properties 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
24	Wang Y. , Wang F. , Wang Z. , Wang J. , Yang J. , Yao Y. , Li N. , G. Sendeku M. , Zhan X. , Shan C. . Reconfigurable photovoltaic effect for optoelectronic artificial synapse based on ferroelectric p–n junction. Nano Res., 2021, 14: 4328 https://doi.org/10.1007/s12274-021-3833-x
25	Xia C. , Xiong W. , Du J. , Wang T. , Peng Y. , Li J. . Universality of electronic characteristics and photocatalyst applications in the two-dimensional Janus transition metal dichalcogenides. Phys. Rev. B, 2018, 98(16): 165424 https://doi.org/10.1103/PhysRevB.98.165424
26	J. Varjovi M. , Yagmurcukardes M. , M. Peeters F. , Durgun E. . Janus two-dimensional transition metal dichalcogenide oxides: First-principles investigation of WXO monolayers with X = S, Se, and Te. Phys. Rev. B, 2021, 103(19): 195438 https://doi.org/10.1103/PhysRevB.103.195438
27	Wang X. , Wang P. , Wang J. , Hu W. , Zhou X. , Guo N. , Huang H. , Sun S. , Shen H. , Lin T. , Tang M. , Liao L. , Jiang A. , Sun J. , Meng X. , Chen X. , Lu W. , Chu J. . Ultrasensitive and broadband MoS2 photodetector driven by ferroelectrics. Adv. Mater., 2015, 27(42): 6575 https://doi.org/10.1002/adma.201503340
28	J. Yin W. , L. Zeng X. , Wen B. , X. Ge Q. , Xu Y. , Teobaldi G. , M. Liu L. . The unique carrier mobility of Janus MoSSe/GaN heterostructures. Front. Phys., 2021, 16(3): 33501 https://doi.org/10.1007/s11467-020-1021-1
29	Absor M. , Ulil A. , Santoso I. , Harsojo H. , Abraha K. , Kotaka H. , Ishii F. , Saito M. . Polarity tuning of spin–orbit-induced spin splitting in two-dimensional transition metal dichalcogenides. J. Appl. Phys., 2017, 122(15): 153905 https://doi.org/10.1063/1.5008475
30	Wang Y. , Xiao J. , Zhu H. , Li Y. , Alsaid Y. , Y. Fong K. , Zhou Y. , Wang S. , Shi W. , Wang Y. , Zettl A. , J. Reed E. , Zhang X. . Structural phase transition in monolayer MoTe2 driven by electrostatic doping. Nature, 2017, 550(7677): 487 https://doi.org/10.1038/nature24043
31	Kresse G. , Furthmüller J. . Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci., 1996, 6(1): 15 https://doi.org/10.1016/0927-0256(96)00008-0
32	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
33	Kresse G. , Hafner J. . Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Phys. Rev. B, 1994, 49(20): 14251 https://doi.org/10.1103/PhysRevB.49.14251
34	Kresse G. , Joubert D. . From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B, 1999, 59(3): 1758 https://doi.org/10.1103/PhysRevB.59.1758
35	P. Perdew J. , Burke K. , Ernzerhof M. . Generalized gradient approximation made simple. Phys. Rev. Lett., 1996, 77(18): 3865 https://doi.org/10.1103/PhysRevLett.77.3865
36	J. Monkhorst H. , D. Pack J. . Special points for Brillouin-zone integrations. Phys. Rev. B, 1976, 13(12): 5188 https://doi.org/10.1103/PhysRevB.13.5188
37	Grimme S.Antony J.Ehrlich S.Krieg H., A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H−Pu, J. Chem. Phys. 132(15), 154104 (2010)
38	Wang V.Xu N.C. Liu J.Tang G.T. Geng W., VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code, Comput. Phys. Commun. 267, 108033 (2021)
39	Ruppert C. , B. Aslan O. , F. Heinz T. . Optical properties and band gap of single- and few-layer MoTe2 crystals. Nano Lett., 2014, 14(11): 6231 https://doi.org/10.1021/nl502557g
40	Y. Lu A. , Zhu H. , Xiao J. , P. Chuu C. , Han Y. , H. Chiu M. , C. Cheng C. , W. Yang C. , H. Wei K. , Yang Y. , Wang Y. , Sokaras D. , Nordlund D. , Yang P. , A. Muller D. , Y. Chou M. , Zhang X. , J. Li L. . Janus monolayers of transition metal dichalcogenides. Nat. Nanotechnol., 2017, 12(8): 744 https://doi.org/10.1038/nnano.2017.100
41	Zhang C. , Jiao Y. , He T. , Bottle S. , Frauenheim T. , Du A. . Predicting two-dimensional C3B/C3N van der Waals p–n heterojunction with strong interlayer electron coupling and enhanced photocurrent. J. Phys. Chem. Lett., 2018, 9(4): 858 https://doi.org/10.1021/acs.jpclett.7b03449
42	Tang C. , Zhang L. , Du A. . Tunable magnetic anisotropy in 2D magnets via molecular adsorption. J. Mater. Chem. C, 2020, 8(42): 14948 https://doi.org/10.1039/D0TC04049E

[1]

fop-21330-OF-tangcheng_suppl_1

Download

[1]	Neil P. Dasgupta, Peidong Yang. Semiconductor nanowires for photovoltaic and photoelectrochemical energy conversion[J]. Front. Phys. , 2014, 9(3): 289-302.

Viewed

Full text

Abstract

Cited

Shared

Discussed