Tunable Optical Properties and Charge Separation in CH3NH3SnxPb1–xI3/TiO2-Based Planar Perovskites Cells

Feng, Hong‐Jian; Paudel, Tula R.; Tsymbal, Evgeny Y.; Zeng, Xiao Cheng

doi:10.1021/jacs.5b04015

Cited by 123 publications

(90 citation statements)

References 48 publications

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“…Such phenomenon has been reported in the MASn x Pb (1−x) I 3 system by the experimental data 14 and the theoretical study. 30 To investigate which state has the primal contribution to the VBM and CBM, we presented the band structures and projected density of states (PDOS) in Fig. 3.…”

Section: B Electronic Structuresmentioning

confidence: 99%

Electronic and optical properties of mixed perovskites CsSnxPb(1−x)I3

2016

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The electronic structure and optical properties of the new solar cells absorber material: mixed perovskites CsSnxPb(1−x)I3 are studied by the first-principle calculations with mBJ + SOC (modified Beak Johnson approximation plus spin-orbit coupling) method. The band gap of the serial of compounds almost quasi-linearly reduces with increasing Sn content from 0.96 eV (x = 0) to 0.16 eV (x = 1). Optical absorption coefficient revealed a progressive red shift with the increment of the Sn content, accompanying with the absorption edge broadening. The absorption coefficient and Ideal Power Absorption Coefficient (IPAC) increase greatly with the Pb atoms being partially substituted by Sn atoms. The pure CsSnI3 has the highest IPAC, but it is unstable in the air because the Sn2+ will be oxidized to Sn4+. So our results indicate that partially substituted CsSnxPb(1−x)I3 might be the good solar cell absorption material.

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Section: B Electronic Structuresmentioning

confidence: 99%

Electronic and optical properties of mixed perovskites CsSnxPb(1−x)I3

2016

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“…While there have been a number of theoretical efforts devoted to the studies of bulk CH 3 NH 3 PbX 3 materials, there are only a few theoretical reports discussing the properties of CH 3 NH 3 PbX 3 surfaces or interfaces. The latter mostly focus on the structural stability of CH 3 NH 3 PbI 3 surfaces of different orientations [27][28][29][30] or properties of the CH 3 NH 3 PbI 3 /TiO 2 interfaces [31][32][33].…”

Section: Introductionmentioning

confidence: 99%

Electronic structure and stability of the CH3NH3PbBr3 (001) surface

et al. 2016

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Huang, Xin; Paudel, Tula R.; Dowben, Peter A.; Dong, Shuai; and Tsymbal, Evgeny Y., "Electronic structure and stability of the CH 3 NH 3 PbBr 3 (001) surface" (2016 The energetics and the electronic structure of methylammonium lead bromine (CH 3 NH 3 PbBr 3 ) perovskite (001) surfaces are studied based on density functional theory. By examining the surface grand potential, we predict that the CH 3 NH 3 Br-terminated (001) surface is energetically more favorable than the PbBr 2 -terminated (001) surface, under thermodynamic equilibrium conditions of bulk CH 3 NH 3 PbBr 3 . The electronic structure of each of these two different surface terminations retains some of the characteristics of the bulk, while new surface states are found near band edges which may affect the photovoltaic performance in the solar cells based on CH 3 NH 3 PbBr 3 . The calculated electron affinity of CH 3 NH 3 PbBr 3 reveals a sizable difference for the two surface terminations, indicating a possibility of tuning the band offset between the halide perovskite and adjacent electrode with proper interface engineering.

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“…[ 25,26 ] Thus far, the MAPbI 3x Cl x /TiO 2 interface with a large supercell has been optimized based on the numerical pseudoatomic basis (the planewave basis would be computationally very demanding). [ 27 ] We suggest that the charge transfer is related to the built-in fi eld across the interface. Previously, we have systematically investigated the charge accumulation at the interface of CH 3 NH 3 Sn x Pb 1x I 3 /TiO 2 heterostructures with ≈6% in-plane strain by using DFT and time-dependent DFT (TD-DFT).…”

Section: Introductionmentioning

confidence: 88%

Photovoltaic Diode Effect Induced by Positive Bias Poling of Organic Layer‐Mediated Interface in Perovskite Heterostructure α‐HC(NH₂)₂PbI₃/TiO₂

Feng¹,

Huang

Zeng

2016

Adv Materials Inter

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in electrically and optically readable memristors and circuits. [ 9 ] Methylammonium lead iodide CH 3 NH 3 PbI 3 (MAPbI 3 ) is the prototype inorganic-organic halide hybrid perovskite and possesses a band gap of 1.55 eV, [ 4 ] allowing optical absorption over the whole range of visible light. The band gap can be further reduced to 1.47 eV [ 10 ] by substituting MA with another organic molecule HC(NH 2 ) 2 (FA), extending the absorption spectrum to the infrared (IR) region. The cation in FAPbI 3 , i.e., HC(NH 2 ) 2 , has a bigger ionic radius than CH 3 NH 3 in MAPbI 3 , leading to the reduced band gap and the broad light harvesting in the IR spectrum region. [ 8 ] FAPbI 3 is relatively unstable compared with the MAPbI 3 while the mixed structure, (FAPbI 3 ) 1x (MAPbBr 3 ) x , can be a stable perovskite phase with higher device performance. [ 10 ] The high temperature α phase of FAPbI 3 , a black perovskite, exhibits the trigonal structure with the space group P 3 m 1 which can be changed to the yellow hexagonal nonperovskite phase ( δ phase) with space group P 6 3 mc at an ambient atmosphere. [ 4 ] The trigonal phase possesses a corner-sharing PbI 6 octahedral network while the hexagonal phase exhibits a face-sharing PbI 6 octahedral network, giving different electronic characteristic and device performance. In addition, the phase transition is reversible when the yellow nonperovskite phase is annealed. Recently, high-resolution neutron powder diffraction was used to accurately determine the structure of the black FAPbI 3 at 298 K, and, interestingly, the cubic structure with pm 3 m space group was obtained. [ 11 ] The black FAPbI 3 is most likely the microdomains of twinned or irregular cubic phases, and it is not necessary to use the bigger trigonal cell to describe the α -FAPbI 3 .To date, the carrier separation and charge transfer at the interface of planar hybrid perovskites/TiO 2 heterojunction has been established as the key mechanism involved in the perovskite solar cells. [12][13][14][15][16] Although many density functional theory (DFT) studies of the electronic, structural, and optical properties of bulk organohalide perovskites have been reported, [17][18][19][20][21][22][23][24] limited theoretical studies of the interfacial effect of the perovskite/ TiO 2 heterostructure have been published in the literature due in part to the relatively large lattice mismatch between MAPbI 3 and anatase TiO 2 . To address this issue in DFT computation, a larger supercell is needed to reduce or remove the in-plane strain It is shown that in the formamidinium (FA) lead iodide/titania heterostructure α-HC(NH 2 ) 2 PbI 3 /TiO 2 the organic layer-mediated interface, i.e., FAI/TiO 2 , can induce photovoltaic diode effect via positive bias poling. The band gap of the heterostructure is reduced to zero upon the positive poling due to combined effects of ion diffusion, rotation of organic moieties, and ferroelectric redistribution. The perovskite part in the organic layer-mediated interface FAI/TiO 2 gives rise to a strong p...

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Tunable Optical Properties and Charge Separation in CH₃NH₃Sn_xPb_1–xI₃/TiO₂-Based Planar Perovskites Cells

Cited by 123 publications

References 48 publications

Electronic and optical properties of mixed perovskites CsSnxPb(1−x)I3

Electronic and optical properties of mixed perovskites CsSnxPb(1−x)I3

Electronic structure and stability of the CH3NH3PbBr3 (001) surface

Photovoltaic Diode Effect Induced by Positive Bias Poling of Organic Layer‐Mediated Interface in Perovskite Heterostructure α‐HC(NH₂)₂PbI₃/TiO₂

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Tunable Optical Properties and Charge Separation in CH3NH3SnxPb1–xI3/TiO2-Based Planar Perovskites Cells

Cited by 123 publications

References 48 publications

Electronic and optical properties of mixed perovskites CsSnxPb(1−x)I3

Electronic and optical properties of mixed perovskites CsSnxPb(1−x)I3

Electronic structure and stability of the CH3NH3PbBr3 (001) surface

Photovoltaic Diode Effect Induced by Positive Bias Poling of Organic Layer‐Mediated Interface in Perovskite Heterostructure α‐HC(NH2)2PbI3/TiO2

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Tunable Optical Properties and Charge Separation in CH₃NH₃Sn_xPb_1–xI₃/TiO₂-Based Planar Perovskites Cells

Photovoltaic Diode Effect Induced by Positive Bias Poling of Organic Layer‐Mediated Interface in Perovskite Heterostructure α‐HC(NH₂)₂PbI₃/TiO₂