J. Semicond. > Volume 41 > Issue 5 > Article Number: 052206

Two-dimensional transition metal dichalcogenides for lead halide perovskites-based photodetectors: band alignment investigation for the case of CsPbBr3/MoSe2

Le Huang 1, , Nengjie Huo 2, , Zhaoqiang Zheng 1, , Huafeng Dong 3, , and Jingbo Li 1, 2, 4, ,

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Abstract: The distinguished electronic and optical properties of lead halide perovskites (LHPs) make them good candidates for active layer in optoelectronic devices. Integrating LHPs and two-dimensional (2D) transition metal dichalcogenides (TMDs) provides opportunities for achieving increased performance in heterostructured LHPs/TMDs based optoelectronic devices. The electronic structures of LHPs/TMDs heterostructures, such as the band offsets and interfacial interaction, are of fundamental and technological interest. Here CsPbBr3 and MoSe2 are taken as prototypes of LHPs and 2D TMDs to investigate the band alignment and interfacial coupling between them. Our GGA-PBE and HSE06 calculations reveal an intrinsic type-II band alignment between CsPbBr3 and MoSe2. This type-II band alignment suggests that the performance of CsPbBr3-based photodetectors can be improved by incorporating MoSe2 monolayer. Furthermore, the absence of deep defect states at CsPbBr3/MoSe2 interfaces is also beneficial to the better performance of photodetectors based on CsPbBr3/MoSe2 heterostructure. This work not only offers insights into the improved performance of photodetectors based on LHPs/TMDs heterostructures but it also provides guidelines for designing high-efficiency optoelectronic devices based on LHPs/TMDs heterostructures.

Key words: lead halide perovskitestransition metal dichalcogenidesphotodetectorsband alignmentinterfacial coupling

Abstract: The distinguished electronic and optical properties of lead halide perovskites (LHPs) make them good candidates for active layer in optoelectronic devices. Integrating LHPs and two-dimensional (2D) transition metal dichalcogenides (TMDs) provides opportunities for achieving increased performance in heterostructured LHPs/TMDs based optoelectronic devices. The electronic structures of LHPs/TMDs heterostructures, such as the band offsets and interfacial interaction, are of fundamental and technological interest. Here CsPbBr3 and MoSe2 are taken as prototypes of LHPs and 2D TMDs to investigate the band alignment and interfacial coupling between them. Our GGA-PBE and HSE06 calculations reveal an intrinsic type-II band alignment between CsPbBr3 and MoSe2. This type-II band alignment suggests that the performance of CsPbBr3-based photodetectors can be improved by incorporating MoSe2 monolayer. Furthermore, the absence of deep defect states at CsPbBr3/MoSe2 interfaces is also beneficial to the better performance of photodetectors based on CsPbBr3/MoSe2 heterostructure. This work not only offers insights into the improved performance of photodetectors based on LHPs/TMDs heterostructures but it also provides guidelines for designing high-efficiency optoelectronic devices based on LHPs/TMDs heterostructures.

Key words: lead halide perovskitestransition metal dichalcogenidesphotodetectorsband alignmentinterfacial coupling



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Mei A, Li X, Liu L, et al. A hole-conductor–free, fully printable mesoscopic perovskite solar cell with high stability. Science, 2014, 345, 295

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Lin Q, Armin A, Burn P L, et al. Filterless narrowband visible photodetectors. Nat Photonics, 2015, 9, 687

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Fang Y, Dong Q, Shao Y, et al. Highly narrowband perovskite single-crystal photodetectors enabled by surface-charge recombination. Nat Photonics, 2015, 9, 679

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Chen S, Teng C, Zhang M, et al. A flexible UV-Vis-NIR photodetector based on a perovskite/conjugated-polymer composite. Adv Mater, 2016, 28, 5969

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Zhu H L, Cheng J, Zhang D, et al. Room-temperature solution-processed niox: PbI2 nanocomposite structures for realizing high-performance perovskite photodetectors. ACS Nano, 2016, 10, 6808

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Tan Z K, Moghaddam R S, Lai M L, et al. Bright light-emitting diodes based on organometal halide perovskite. Nat Nanotechnol, 2014, 9, 687

[22]

Cho H, Jeong S H, Park M H, et al. Overcoming the electroluminescence efficiency limitations of perovskite light-emitting diodes. Science, 2015, 350, 1222

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Stranks S D, Snaith H J. Metal-halide perovskites for photovoltaic and light-emitting devices. Nat Nanotechnol, 2015, 10, 391

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Yang J, Siempelkamp B D, Liu D, et al. Investigation of CH3NH3PbI3 degradation rates and mechanisms in controlled humidity environments using in situ techniques. ACS Nano, 2015, 9, 1955

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Hailegnaw B, Kirmayer S, Edri E, et al. Rain on methylammonium lead iodide based perovskites: possible environmental effects of perovskite solar cells. J Phys Chem Lett, 2015, 6, 1543

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Zhang Y Y, Chen S, Xu P, et al. Intrinsic instability of the hybrid halide perovskite semiconductor CH3NH3PbI3. Chin Phys Lett, 2018, 35, 036104

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Novoselov K S, Geim A K, Morozov S V, et al. Two-dimensional gas of massless Dirac fermions in graphene. Nature, 2005, 438, 197

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Lee C, Wei X, Kysar J W, et al. Measurement of the elastic properties and intrinsic strength of monolayer graphene. Science, 2008, 321, 385

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Bonaccorso F, Sun Z, Hasan T, et al. Graphene photonics and optoelectronics. Nat Photonics, 2010, 4, 611

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Sun Y, Wu Q, Shi G. Graphene based new energy materials. Energy Environ Sci, 2011, 4, 1113

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Li Y, Xu L, Liu H, et al. Graphdiyne and graphyne: from theoretical predictions to practical construction. Chem Soc Rev, 2014, 43, 2572

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Bonaccorso F, Colombo L, Yu G, et al. Graphene, related two-dimensional crystals, and hybrid systems for energy conversion and storage. Science, 2015, 347, 1246501

[33]

Song X, Liu X, Yu D, et al. Boosting two-dimensional MoS2/CsPbBr3 photodetectors via enhanced light absorbance and interfacial carrier separation. ACS Appl Mater Interfaces, 2018, 10, 2801

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Lee Y, Kwon J, Hwang E, et al. High-performance perovskite-graphene hybrid photodetector. Adv Mater, 2015, 27, 41

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Wang Y, Fullon R, Acerce M, et al. Solution-processed MoS2/organolead trihalide perovskite photodetectors. Adv Mater, 2017, 29, 1603995

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Kang D H, Pae S R, Shim J, et al. An ultrahigh-performance photodetector based on a perovskite-transition-metal-dichalcogenide hybrid structure. Adv Mater, 2016, 28, 7799

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Ma C, Shi Y, Hu W, et al. Heterostructured WS2/CH3NH3PbI3 photoconductors with suppressed dark current and enhanced photodetectivity. Adv Mater, 2016, 28, 3683

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Schulz P, Edri E, Kirmayer S, et al. Interface energetics in organo-metal halide perovskite-based photovoltaic cells. Energy Environ Sci, 2014, 7, 1377

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Kabra D, Lu L P, Song M H, et al. Efficient single-layer polymer light-emitting diodes. Adv Mater, 2010, 22, 3194

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Kormányos A, Zólyomi V, Drummond N D, et al. Spin-orbit coupling, quantum dots, and qubits in monolayer transition metal dichalcogenides. Phys Rev X, 2014, 4, 011034

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Yin W J, Yang J H, Kang J, et al. Halide perovskite materials for solar cells: a theoretical review. J Mater Chem A, 2015, 3, 8926

[42]

Blöchl P E. Projector augmented-wave method. Phys Rev B, 1994, 50, 17953

[43]

Kresse G, Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B, 1991, 59, 1758

[44]

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, 15

[45]

Perdew J P, Wang Y. Density-functional approximation for the correlation energy of the inhomogeneous electron gas. Phys Rev B, 1986, 33, 8800

[46]

Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett, 1996, 77, 3865

[47]

Heyd J, Peralta J E, Scuseria G E, et al. Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional. J Chem Phys, 2005, 123, 174101

[48]

Heyd J, Scuseria G E, Ernzerhof M. Hybrid functionals based on a screened Coulomb potential. J Chem Phys, 2006, 124, 9906

[49]

Grimme S, Antony J, Ehrlich S, et al. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J Chem Phys, 2010, 132, 154104

[50]

Huang L, Huo N, Li Y, et al. Electric-field tunable band offsets in black phosphorus and MoS2 van der Waals pn heterostructure. J Phys Chem Lett, 2015, 6, 2483

[51]

Huang L, Tao L, Gong K, et al. Role of defects in enhanced Fermi level pinning at interfaces between metals and transition metal dichalcogenides. Phys Rev B, 2017, 96, 205303

[52]

Huang L, Zhong M, Deng H X, et al. The Coulomb interaction in van der Waals heterostructures. Sci China: Phys Mech Astron, 2019, 62(3), 37311

[53]

Wei S H, Zunger A. Band offsets and optical bowings of chalcopyrites and Zn-based II–VI alloys. J Appl Phy, 1995, 78, 3846

[54]

Butler K T, Frost J M, Walsh A. Band alignment of the hybrid halide perovskites CH3NH3PbCl3, CH3NH3PbBr3 and CH3NH3PbI3. Mater Horizons, 2015, 2, 228

[55]

Zhu Z Y, Cheng Y C, Schwingenschlögl U. Giant spin-orbit-induced spin splitting in two-dimensional transition-metal dichalcogenide semiconductors. Phys Rev B, 2011, 84, 153402

[1]

Zhang W, Eperon G E, Snaith H J. Metal halide perovskites for energy applications. Nat Energy, 2016, 1, 16048

[2]

Stoumpos C C, Kanatzidis M G. Halide perovskites: poor man's high-performance semiconductors. Adv Mater, 2016, 28, 5778

[3]

Lin Q, Armin A, Burn P L, et al. Organohalide perovskites for solar energy conversion. Acc Chem Res, 2016, 49, 545

[4]

Zhao Y, Zhu K. Organic–inorganic hybrid lead halide perovskites for optoelectronic and electronic applications. Chem Soc Rev, 2016, 45, 655

[5]

Chen J, Zhou S, Jin S, et al. Crystal organometal halide perovskites with promising optoelectronic applications. J Mater Chem C, 2016, 4, 11

[6]

Berry J, Buonassisi T, Egger D A, et al. Hybrid organic–inorganic perovskites (HOIPs): Opportunities and challenges. Adv Mater, 2015, 27, 5102

[7]

Lee M M, Teuscher J, Miyasaka T, et al. Efficient hybrid solar cells based on meso-superstructured organometal halide perovskites. Science, 2012, 338, 643

[8]

Stranks S D, Eperon G E, Grancini G, et al. Electron-hole diffusion lengths exceeding 1 micrometer in an organometal trihalide perovskite absorber. Science, 2013, 342, 341

[9]

Liu D, Kelly T L. The emergence of perovskite solar cells. Nat Photonics, 2014, 8, 133

[10]

Jang D M, Park K, Kim D H, et al. Reversible halide exchange reaction of organometal trihalide perovskite colloidal nanocrystals for full-range band gap tuning. Nano Lett, 2015, 15, 5191

[11]

Dong R, Fang Y, Chae J, et al. High-gain and low-driving-voltage photodetectors based on organolead triiodide perovskites. Adv Mater, 2015, 27, 1912

[12]

Veldhuis S A, Boix P P, Yantara N, et al. Perovskite materials for light-emitting diodes and lasers. Adv Mater, 2016, 28, 6804

[13]

Liu M, Johnston M B, Snaith H J. Efficient planar heterojunction perovskite solar cells by vapour deposition. Nature, 2013, 501, 395

[14]

Zhou H, Chen Q, Li G, et al. Interface engineering of highly efficient perovskite solar cells. Science, 2014, 345, 542

[15]

Mei A, Li X, Liu L, et al. A hole-conductor–free, fully printable mesoscopic perovskite solar cell with high stability. Science, 2014, 345, 295

[16]

Zuo C, Bolink H J, Han H, et al. Advances in perovskite solar cells. Adv Sci, 2016, 3, 1500324

[17]

Lin Q, Armin A, Burn P L, et al. Filterless narrowband visible photodetectors. Nat Photonics, 2015, 9, 687

[18]

Fang Y, Dong Q, Shao Y, et al. Highly narrowband perovskite single-crystal photodetectors enabled by surface-charge recombination. Nat Photonics, 2015, 9, 679

[19]

Chen S, Teng C, Zhang M, et al. A flexible UV-Vis-NIR photodetector based on a perovskite/conjugated-polymer composite. Adv Mater, 2016, 28, 5969

[20]

Zhu H L, Cheng J, Zhang D, et al. Room-temperature solution-processed niox: PbI2 nanocomposite structures for realizing high-performance perovskite photodetectors. ACS Nano, 2016, 10, 6808

[21]

Tan Z K, Moghaddam R S, Lai M L, et al. Bright light-emitting diodes based on organometal halide perovskite. Nat Nanotechnol, 2014, 9, 687

[22]

Cho H, Jeong S H, Park M H, et al. Overcoming the electroluminescence efficiency limitations of perovskite light-emitting diodes. Science, 2015, 350, 1222

[23]

Stranks S D, Snaith H J. Metal-halide perovskites for photovoltaic and light-emitting devices. Nat Nanotechnol, 2015, 10, 391

[24]

Yang J, Siempelkamp B D, Liu D, et al. Investigation of CH3NH3PbI3 degradation rates and mechanisms in controlled humidity environments using in situ techniques. ACS Nano, 2015, 9, 1955

[25]

Hailegnaw B, Kirmayer S, Edri E, et al. Rain on methylammonium lead iodide based perovskites: possible environmental effects of perovskite solar cells. J Phys Chem Lett, 2015, 6, 1543

[26]

Zhang Y Y, Chen S, Xu P, et al. Intrinsic instability of the hybrid halide perovskite semiconductor CH3NH3PbI3. Chin Phys Lett, 2018, 35, 036104

[27]

Novoselov K S, Geim A K, Morozov S V, et al. Two-dimensional gas of massless Dirac fermions in graphene. Nature, 2005, 438, 197

[28]

Lee C, Wei X, Kysar J W, et al. Measurement of the elastic properties and intrinsic strength of monolayer graphene. Science, 2008, 321, 385

[29]

Bonaccorso F, Sun Z, Hasan T, et al. Graphene photonics and optoelectronics. Nat Photonics, 2010, 4, 611

[30]

Sun Y, Wu Q, Shi G. Graphene based new energy materials. Energy Environ Sci, 2011, 4, 1113

[31]

Li Y, Xu L, Liu H, et al. Graphdiyne and graphyne: from theoretical predictions to practical construction. Chem Soc Rev, 2014, 43, 2572

[32]

Bonaccorso F, Colombo L, Yu G, et al. Graphene, related two-dimensional crystals, and hybrid systems for energy conversion and storage. Science, 2015, 347, 1246501

[33]

Song X, Liu X, Yu D, et al. Boosting two-dimensional MoS2/CsPbBr3 photodetectors via enhanced light absorbance and interfacial carrier separation. ACS Appl Mater Interfaces, 2018, 10, 2801

[34]

Lee Y, Kwon J, Hwang E, et al. High-performance perovskite-graphene hybrid photodetector. Adv Mater, 2015, 27, 41

[35]

Wang Y, Fullon R, Acerce M, et al. Solution-processed MoS2/organolead trihalide perovskite photodetectors. Adv Mater, 2017, 29, 1603995

[36]

Kang D H, Pae S R, Shim J, et al. An ultrahigh-performance photodetector based on a perovskite-transition-metal-dichalcogenide hybrid structure. Adv Mater, 2016, 28, 7799

[37]

Ma C, Shi Y, Hu W, et al. Heterostructured WS2/CH3NH3PbI3 photoconductors with suppressed dark current and enhanced photodetectivity. Adv Mater, 2016, 28, 3683

[38]

Schulz P, Edri E, Kirmayer S, et al. Interface energetics in organo-metal halide perovskite-based photovoltaic cells. Energy Environ Sci, 2014, 7, 1377

[39]

Kabra D, Lu L P, Song M H, et al. Efficient single-layer polymer light-emitting diodes. Adv Mater, 2010, 22, 3194

[40]

Kormányos A, Zólyomi V, Drummond N D, et al. Spin-orbit coupling, quantum dots, and qubits in monolayer transition metal dichalcogenides. Phys Rev X, 2014, 4, 011034

[41]

Yin W J, Yang J H, Kang J, et al. Halide perovskite materials for solar cells: a theoretical review. J Mater Chem A, 2015, 3, 8926

[42]

Blöchl P E. Projector augmented-wave method. Phys Rev B, 1994, 50, 17953

[43]

Kresse G, Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B, 1991, 59, 1758

[44]

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, 15

[45]

Perdew J P, Wang Y. Density-functional approximation for the correlation energy of the inhomogeneous electron gas. Phys Rev B, 1986, 33, 8800

[46]

Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett, 1996, 77, 3865

[47]

Heyd J, Peralta J E, Scuseria G E, et al. Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional. J Chem Phys, 2005, 123, 174101

[48]

Heyd J, Scuseria G E, Ernzerhof M. Hybrid functionals based on a screened Coulomb potential. J Chem Phys, 2006, 124, 9906

[49]

Grimme S, Antony J, Ehrlich S, et al. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J Chem Phys, 2010, 132, 154104

[50]

Huang L, Huo N, Li Y, et al. Electric-field tunable band offsets in black phosphorus and MoS2 van der Waals pn heterostructure. J Phys Chem Lett, 2015, 6, 2483

[51]

Huang L, Tao L, Gong K, et al. Role of defects in enhanced Fermi level pinning at interfaces between metals and transition metal dichalcogenides. Phys Rev B, 2017, 96, 205303

[52]

Huang L, Zhong M, Deng H X, et al. The Coulomb interaction in van der Waals heterostructures. Sci China: Phys Mech Astron, 2019, 62(3), 37311

[53]

Wei S H, Zunger A. Band offsets and optical bowings of chalcopyrites and Zn-based II–VI alloys. J Appl Phy, 1995, 78, 3846

[54]

Butler K T, Frost J M, Walsh A. Band alignment of the hybrid halide perovskites CH3NH3PbCl3, CH3NH3PbBr3 and CH3NH3PbI3. Mater Horizons, 2015, 2, 228

[55]

Zhu Z Y, Cheng Y C, Schwingenschlögl U. Giant spin-orbit-induced spin splitting in two-dimensional transition-metal dichalcogenide semiconductors. Phys Rev B, 2011, 84, 153402

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L Huang, N J Huo, Z Q Zheng, H F Dong, J B Li, Two-dimensional transition metal dichalcogenides for lead halide perovskites-based photodetectors: band alignment investigation for the case of CsPbBr3/MoSe2[J]. J. Semicond., 2020, 41(5): 052206. doi: 10.1088/1674-4926/41/5/052206.

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Manuscript received: 29 December 2019 Manuscript revised: 19 February 2020 Online: Accepted Manuscript: 31 March 2020 Uncorrected proof: 02 April 2020 Published: 13 May 2020

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