Two-dimensional transition metal dichalcogenides for lead halide perovskites-based photodetectors: band alignment investigation for the case of CsPbBr<sub>3</sub>/MoSe<sub>2</sub>

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 perovskites, transition metal dichalcogenides, photodetectors, band alignment, interfacial coupling

References:

[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

[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

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

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