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First Principles Study of Molecular Adsorption on Lead Iodide Perovskite Surface: A Case Study of Halogen Bond Passivation for Solar Cell Application Lei Zhang, Xiaogang Liu, Jing Su, and Jingfa Li J. Phys. Chem. C, Just Accepted Manuscript • DOI: 10.1021/acs.jpcc.6b07011 • Publication Date (Web): 29 Sep 2016 Downloaded from http://pubs.acs.org on October 4, 2016

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The Journal of Physical Chemistry

First Principles Study of Molecular Adsorption on Lead Iodide Perovskite Surface: A Case Study of Halogen Bond Passivation for Solar Cell Application Lei Zhang,a* Xiaogang Liu,b Jing Suc and Jingfa Li a

a

Department of Applied Physics, School of Physics and Optoelectronic Engineering, Nanjing University of Information Science and Technology, Nanjing 210044, China b

Singapore-MIT Alliance for Research and Technology (SMART) Centre, 1 Create Way, 138602, Singapore

c

Department of Optoelectronic Engineering, School of Physics and Optoelectronic Engineering, Nanjing University of Information Science and Technology, Nanjing 210044, China

KEYWORDS Perovskite, Molecular adsorption, Interfacial structure, DFT

ACS Paragon Plus Environment

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ABSTRACT Organic molecules have recently been used to modify the surface/interface structures of lead halide perovskite solar cells to enhance device performance. Yet, the detailed interfacial structures and adsorption mechanism of molecular modified perovskite surface remains elusive. This study presents a nanoscopic structural view on how organic molecules interact with perovskite surface. We focus on halogen bond passivated lead iodide perovskite surface, based on first principles calculations. Our calculations show that organic molecules can interact with perovskite surface via halogen bonds, which modifies the interfacial structures of the perovskite surface. We also constructed detailed potential energy surface of the perovskite surface by moving the adsorbed molecule along different axes of the unit cell in order to comprehensively understand perovskite surface structures. This study demonstrates the effectiveness of modifying the perovskite surface structure via molecular adsorption approach, and anticipates that the properties of perovskite materials can be further improved by molecular engineering method.

1. Introduction Lead halide perovskite solar cells have emerged in recent years as an alternative source to provide clean energy.1–3 Compared with traditional solar cells, the lead halide perovskite solar cells exhibit excellent optoelectronic performance, but suffers poor air/water stability.4–6 Significant efforts have been taken to modifying perovskite structures to further enhance solarto-electricity conversion efficiency and stability.4–14 After solution-based material deposition methods in the synthetic steps, perovskite structures in solar cells possess a large amount of surface/interface and grain boundaries, which are detrimental to their device performance.15–17 Increasing amount of research has been devoted to


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engineering perovskite surface for enhanced device perfomance.18–38 Among different surface treatment methods, incorporating organic molecules to passivate perovskite surfaces represents one of the promising methods.6,14,39–45 For example, halogen bond has been applied to perovskite solar cell, increasing its stability and power conversion efficiency from 13% to 15%.45 Amino acids have also been used to improve the coupling between TiO2 substrate and perovskite crystals.41,43,46–48 Phosphonic acid ammonium has been added as a cross linking agent to couple neighbouring perovskite grains for enhanced light absorption and cell performance.49 In this study, we focus on the halogen bond induced surface passivation on perovskite surface structures, employing organic molecule iodopentafluorobenzene (IPFB), which has been confirmed experimentally to enhance stability and performance of perovskite solar cell.45 The structures of the IPFB modified perovskite surface will be presented and discussed at first. The atomic charges, electronic properties and potential energy surface (PES) of the IPFB capped surface will then be analyzed. 2. COMPUTATIONAL DETAILS The initial bulk crystal structure of lead iodide perovskite is obtained from literature, which was optimized using 8×8×10 k-meshes.50 A lead iodide perovskite surface with iodine atoms exposed is geometrically optimized in CASTEP 7.051 using PBE as the density functional, and 340 eV as the energy cutoff. A 2×2×1 k point sampling was performed to geometrically optimize the bare surface and molecularly adsorbed perovskite surface due to the large system. Van der Waals effects52 are included in the calculation to account for the binding properties of molecules and surfaces. The layer thickness is prepared in accordance with the literature, which employs an 8-layer slab.26 The pseudopotential is treated at ultrasoft level, employing H 1s, C 2s2p2, N 2s22p3, I 5s25p5 and Pb 5d106s26p2 electrons. The prepared surface has a z-axis length at 35.72 Å,


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leaving a vacuum region with a length of 13 Å on the z-axis. The (001) surface of the CH3NH3PbI3 perovskite is focused in this study, since it has been demonstrated to be the most stable surfaces of both cubic and tetragonal phases, by DFT calculations and X-ray diffraction experiments in the literature. 26 There are multiple possible terminations for the (001) surface.26,35 In this study, the termination constituting of corner sharing octahedra nesting an MA cation26 is focused, since this termination is stable, and possesses unsaturated iodine atoms, which serves as a typical example for the halogen bonding study. The band structure is sampled at 0.015 A-1 while projected density of states (PDOS) and optical properties are sampled at 0.02 A-1. Spin orbital coupling (SOC) is not considered in this study as the SOC effect has been demonstrated to bring about minimal impacts on the structural properties. The PBE functional has been demonstrated to predict material band gap accurately, due to fortuitous error-error cancellations.8,53–56 While including SOC effect with the PBE functional underestimates band gap, the electronic structure related to valence band is not affected by SOC, unlike those of the conduction band.50 As a result, band structures associated with valence band are discussed in this study. 3 RESULTS AND DISCUSSION 3.1 Surface Structure Based on the bare perovskite surface structures (Figure S1), the tetragonal 001 perovskite surface capped by IPFB molecules via a halogen bond is geometrically optimized. IPFB molecules preferably reside on the exposed iodine atoms at the perovskite surface, with a halogen bond (I…I) length of 3.50 Å (Figure 1).


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Figure 1 (a) Top view along z-axis and (b) side view of the optimized tetragonal 001 surface capped by an IPFB molecule. Only the superficial two layers of the perovskite material under the IPFB molecule is shown for clarity purpose. The origin as well as the x- and y-axes is displayed in (a). (Purple: Iodide. Dark grey: Lead. Light grey: Carbon. Blue: Nitrogen. White: Hydrogen. Cyanide: Fluorine.) Upon molecular adsorption, the perovskite surface structure, including Pb-I bond length and Pb-I-Pb bond angle, changes correspondingly (Figure 2 and Table 1). The perovskite slab exhibit eight layers with Layer 1 as the top layer and Layer 8 as the bottom layer (Figure 2). The average Pb-I bond length in top two layers decreases by ca. 0.07 Å upon IPFB adsorption, in conjunction with the enlargement of the Pb-I-Pb angle by ca. 8º (Table 1). The bond lengths of the seven Pb-I bonds aligned in the c-axis also decrease upon molecular adsorption (Table S1). In contrast, the Pb-I bond length and Pb-I-Pb bond angle in the bottom layers exhibits negligible changes after IPFB adsorption. The structural change associated with IPFB adsorption is also reflected in the orientation of the surface octahedral, consisting of a central Pb atom and six neighboring iodine atoms. With the adsorbed IPFB, the octahedral structure in the surface resembles bulk structure, while the corresponding octahedral in the bare perovskite surface is more distorted (Figure S2).


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Layer1 Layer2 Layer3 Layer4 Layer5 Layer6 Layer7 Layer8 (a)

(b)

Figure 2 Optimized geometries of (a) a bare perovskite surface and (b) a perovskite surface passivated by IPFB molecules. Upon DPFT adsorption, the methylamonium cation at the perovskite/IPFB interface exhibits different orientation and aligns more vertically. Although the orientation of methylamonium cation is randomly oriented in real situation, and the change in the methylamonium cation direction conceivably could affect the cation dipole alignment. This produce changes in perovskite surface polarization and ferroelectricity, affecting its charge transport properties.31,42 Table 1 Average Pb-I bond lengths (Å) and average Pb-I-Pb (°) bond angles on both the bare and capped perovskite surfaces.

Layer

Type

Bare

Capped

∆

Pb-I (Å)

3.32

3.26

-0.07

Pb-I-Pb(º)

140

147

8

Pb-I (Å)

3.29

3.23

-0.06

Pb-I-Pb (º)

144

150

6

1-2

3-4


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Pb-I (Å)

3.31

3.24

-0.07

Pb-I-Pb (º)

142

150

7

Pb-I (Å)

3.16

3.17

0.01

Pb-I-Pb (º)

159

158

-1

5-6

7-8

The molecule/perovskite system via the I…I bond exhibits a modest adsorption energy at 0.73 eV (Table 2). Apart from the I…I halogen bond, we also investigated other adsorption modes including Cl…I halogen bond and horizontal adsorption where the molecule lies parallelly to the perovskite surface. When the IPFB molecule interacts with the perovskite surface iodine atom via a Cl…I halogen bond, the iodine atom in the IPFB can be ortho, meta or para relative to the perovskite surface iodine atom (Scheme S1). After geometrical optimization, the adsorption energies of the three molecule/perovskite system with Cl…I halogen bond range from 0.6-0.8 eV (Table 2), similar to that afforded by the I…I halogen bond. In contrast, the adsorption energy is the smallest (0.58 eV) when the molecule is oriented parallelly to the perovskite surface, demonstrating the stability of the molecule/perovskite system constructed via halogen bonds. Table 2 Adsorption energies (eV) of various adsorption modes. I…I: the molecule is interacting with the bare perovskite surface through I…I bond. Cl…I: the molecule is interacting with the bare perovskite surface through Cl…I bond; the iodine atom in the molecule can be at the ortho-, meta- and para- position relative to the perovskite surface iodine atom. Parallel adsorption: the molecule is interacting with the perovskite surface in a parallel manner. I…I 0.729

ortho 0.728

Cl…I meta 0.633

Parallel Adsorption para 0.856

0.583


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3.2 Charge Distributions Apart from the structural changes, our calculations show that the adsorbed IPFB molecule modifies the perovskite surface mulliken charge distributions. Upon adsorption onto the perovskite surface, the IPFB molecule becomes partially negatively charged (by 0.12 |e|) from its original neutral status (Table 3). In contrast, the iodine atom in the perovskite surface, participating in the halogen bond, becomes less negatively charged (by 0.12 |e|). As proposed in the literature,45 the negative charge of the surface iodine atom could act as potential charge traps, leading to charge accumulation in the perovskite surface and hindering interfacial charge transfer. The reduced negative charge indicates IPFB passivation mitigates charge trapping and improves the charge transfer properties of the perovskite materials. Table 3 Mulliken charge of IPFB molecule, the exposed surface I atom (Surface_I), for bare perovskite surface (Bare) and capped surface (Capped) by IPFB.

IPFB

Bare (|e|)

Capped (|e|)

∆(|e|)

0

-0.12

-0.12

-0.37

0.12

Surface_I -0.49

3.3 Adsorption Energy We also investigated the potential energy changes along different translation coordinates of the IPFB molecule adsorbed onto the perovskite surface. The resulted potential energy surface (PES) is useful in deriving the strength of IPFB adsorption and understanding the complete picture of the perovskite surface. The binding energy, which is the difference between total energies of the molecule/perovskite system before and after adsorption, is 0.73 eV, in accordance with most halogen bond strength in the literature.40 Regarding the halogen bond length, our


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calculations show that the optimized I…I bond length registers at 3.50 Å (Figure 3a), although increasing the bond length leads to only a marginal growth in the potential energy. In contrast, reducing the halogen bond length raises the potential energy significantly. When the IPFB molecule is translated along the x-axis from its equilibrium position (x = 5.36 Å), its PES demonstrates an increasing potential energy in both directions. For example, a 4.4 Å translation away from the equilibrium position leads to ca. 0.8 eV increase in both directions (Figure 3b). Translating IPFB along the y-axis from its equilibrium geometry (y = 4.18 Å) also leads to significant increase in both directions. As a result, the IPFB molecule resides stably at the surface, although a slight movement such as from 3 Å to 5 Å normal to the perovskite surface exhibits a marginal variation in the adsorption energy.

(a)

(b)

(c)

Figure 3 Relative potential energy of the IPFB/perovskite system versus reaction coordinates: (a) I...I distance in the halogen bond (Å); (b) translation along the x axis (Å) (c) translation along the y axis (Å)

3.4 Electronic Structures The uppermost valence band of the bare perovskite surface is mainly contributed by iodine p orbitals, with slight contribution from Pb s orbitals (Figure 4a). When IPFB is adsorbed onto the


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perovskite surface, the valence band structure remains largely unchanged. The middle region of the valence band near -3 eV now includes IPFB contributions (Figure 4b). In general, no significant change in DOS is observed upon molecular adsorption, except only a small change in the iodine p-state in the valence band. Further efforts could be taken to engineer the adsorbed molecule by substituting organic dyes so that the molecular states contribute to the edge of the valence band.57 Such molecules would bring more substantial enhancement to the electronic and optical properties of the semiconductor substrate. The conduction bands consist mostly of Pb-6p orbitals (Figure S3), with a small contribution from the organic adsorbate. It should be noted that including a spin-orbital coupling (SOC) effect modifies the conduction band features, such as the curvature representing the effective electron mass in the band structure, and underestimates the band gap of the perovskite material.35,58,59

(a)

(b)

Figure 4 PDOS of (a) bare perovskite surface and (b) capped perovskite surface. The energy corresponding to valence band maximum is set to zero. The valence band maximum (VBM) of bare perovskite surface exhibits orbital distributions in bottom layers (Figure 5a), while the VBM of the capped perovskite surface displays orbital distribution localization in the bottommost Layer 8. The surface localized HOMO in the latter


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case is advantageous for hole transfer to the adjacent HTM.35 The localization of orbitals on the bottom layer can be justified by the presence of the nearby dangling bonds. The adsorption of the IPFB molecule saturates the undercoordinated bonds at the top layer and makes the bottom dangling bonds more prominent, leading to such localization of the orbitals.

(a)

(b)

Figure 5 Orbital distributions of (a) VBM of the bare perovskite surface and (b) VBM of the capped perovskite surface.

4 Conclusions Our calculation shows that iodopentafluorobenzene (IPFB) molecule interacts with iodine atom in the exposed tetragonal (001) surface of perovskite materials through a halogen bond. Such interaction offered by molecular adsorption is weak revealed by the long I…I distance, but is non-negligible in terms of the modification in the perovskite surface structure. IPFB resides stably in the lateral directions parallel to the perovskite surface. IPFB alters the exposed perovskite surface structure in terms of octahedral orientation, cation orientation, Pb…I bond lengths, and Pb…I…Pb bond angles. However, the adsorbed molecules exhibit insignificant


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changes in perovskite electronic properties such as the density of states in the valence band. Apart from the I…I halogen bond, the molecule/perovskite interfacial system can be also stabilized by Cl…I halogen bonds, which exhibit larger adsorption energies compared with the anchoring mode where the molecule lies parallelly with respect to the perovskite surface. In general, the molecular adsorption approach has been demonstrated to be viable for modifying the perovskite surface structure, and our first principles calculation provides quantitative analysis to its impact on perovskite surface structural properties.

ASSOCIATED CONTENT The tetragonal (001) surface; bond lengths of seven Pb-I bonds along c–axis; polyhedron view of bare perovskite surface and halogen bond passivated perovskite surface; and five adsorption modes via halogen bonding and intermolecular forces, are deposited in the Supporting Information. This material is available free of charge via the Internet at http://pubs.acs.org.

AUTHOR INFORMATION Corresponding Author *Email: [email protected]. Author Contributions The manuscript was written through contributions of all authors. All authors have given approval to the final version of the manuscript.

ACKNOWLEDGMENTs


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The authors acknowledge support by Nanjing University of Information Science and Technology (NUIST) Startup Fund, the Jiangsu Provincial Natural Science Foundation (Grant No. BK20160942 and BK20160941), the Natural Science Fund for Colleges and Universities in Jiangsu Province (Grant No. 16KJB150027 and 16KJB150026) and National Natural Science Foundation of China (No. 51472123).

References (1)

Burschka, J.; Pellet, N.; Moon, S.-J.; Humphry-Baker, R.; Gao, P.; Nazeeruddin, M. K.; Grätzel, M. Sequential Deposition as a Route to High-Performance Perovskite-Sensitized Solar Cells. Nature 2013, 499, 316–319.

(2)

Xing, G.; Mathews, N.; Sun, S.; Lim, S. S.; Lam, Y. M.; Gratzel, M.; Mhaisalkar, S.; Sum, T. C. Long-Range Balanced Electron- and Hole-Transport Lengths in OrganicInorganic CH3NH3PbI3. Science. 2013, 342, 344–347.

(3)

Mei, A.; Li, X.; Liu, L.; Ku, Z.; Liu, T.; Rong, Y.; Xu, M.; Hu, M.; Chen, J.; Yang, Y.; et al. A Hole-Conductor-Free, Fully Printable Mesoscopic Perovskite Solar Cell with High Stability. Science. 2014, 345, 295–298.

(4)

Jingshan, L.; Jeong-Hyeok, I.; Mayer, M. T.; Schreier, M.; Nazeeruddfn, M. K.; NamGyu, P.; Tilley, S. D.; Hong Jin, F.; Gratzel, M. Water Photolysis at 12.3% Efficiency via Perovskite Photovoltaics and Earth-Abundant Catalysts. Science. 2014, 345, 1593–1596.

(5)

You, J.; Meng, L.; Song, T.-B.; Guo, T.-F.; Yang, Y. (Michael); Chang, W.-H.; Hong, Z.; Chen, H.; Zhou, H.; Chen, Q.; et al. Improved Air Stability of Perovskite Solar Cells via Solution-Processed Metal Oxide Transport Layers. Nat. Nanotechnol. 2015, 11, 75–81.

(6)

Chen, Q.; De Marco, N.; Yang, Y. (Michael); Song, T.-B.; Chen, C.-C.; Zhao, H.; Hong, Z.; Zhou, H.; Yang, Y. Under the Spotlight: The Organic–inorganic Hybrid Halide Perovskite for Optoelectronic Applications. Nano Today 2015, 10, 355–396.

(7)

Giorgi, G.; Yamashita, K. Organic-Inorganic Halide Perovskites: An Ambipolar Class of Materials with Enhanced Photovoltaic Performances. J. Mater. Chem. A 2014, 3, 8981– 8991.

(8)

Mosconi, E.; Umari, P.; De Angelis, F. Electronic and Optical Properties of Mixed Sn–Pb Organohalide Perovskites: A First Principles Investigation. J. Mater. Chem. A 2015, 3, 9208–9215.

(9)

Berhe, T. A.; Su, W.; Chen, C.-H.; Pan, C.-J.; Cheng, J.-H.; Chen, H.-M.; Tsai, M.-C.; Chen, L.-Y.; Dubale, A. A.; Hwang, B.-J. Organometal Halide Perovskite Solar Cells: Degradation and Stability. Energy Environ. Sci. 2016, 9, 323–356.


13


1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60

Page 14 of 23

(10)

Gao, P.; Grätzel, M.; Nazeeruddin, M. K. Organohalide Lead Perovskites for Photovoltaic Applications. Energy Environ. Sci. 2014, 7, 2448.

(11)

Stranks, S. D.; Nayak, P. K.; Zhang, W.; Stergiopoulos, T.; Snaith, H. J. Formation of Thin Films of Organic-Inorganic Perovskites for High-Efficiency Solar Cells. Angew. Chemie Int. Ed. 2015, 54, 3240–3248.

(12)

Smith, I. C.; Hoke, E. T.; Solis-Ibarra, D.; McGehee, M. D.; Karunadasa, H. I. A Layered Hybrid Perovskite Solar-Cell Absorber with Enhanced Moisture Stability. Angew. Chemie-International Ed. 2014, 53, 11232–11235.

(13)

Rong, Y.; Liu, L.; Mei, A.; Li, X.; Han, H. Beyond Efficiency: The Challenge of Stability in Mesoscopic Perovskite Solar Cells. Adv. Energy Mater. 2015, 5, 1–16.

(14)

Liang, P.-W.; Chueh, C.-C.; Williams, S. T.; Jen, A. K.-Y. Roles of Fullerene-Based Interlayers in Enhancing the Performance of Organometal Perovskite Thin-Film Solar Cells. Adv. Energy Mater. 2015, 5, 1402321.

(15)

Huang, W.; Manser, J. S.; Kamat, P. V.; Ptasinska, S. Evolution of Chemical Composition, Morphology, and Photovoltaic Efficiency of CH3NH3PbI3 Perovskite under Ambient Conditions. Chem. Mater. 2016, 28, 303–311.

(16)

Online, V. A.; Luo, S.; Daoud, W. a. Recent Progress in Organic – Inorganic Halide Perovskite Solar Cells : Mechanisms and Material. J. Mater. Chem. A Mater. energy Sustain. 2015, 3, 8992–9010.

(17)

Chueh, C.-C.; Li, C.-Z.; Jen, A. K.-Y. Recent Progress and Perspective in SolutionProcessed Interfacial Materials for Efficient and Stable Polymer and Organometal Perovskite Solar Cells. Energy Environ. Sci. 2015, 8, 1160–1189.

(18)

Tian, W.; Zhao, C.; Leng, J.; Cui, R.; Jin, S. Visualizing Carrier Diffusion in Individual Single-Crystal Organolead Halide Perovskite Nanowires and Nanoplates. J. Am. Chem. Soc. 2015, 137, 12458–12461.

(19)

Wang, Q.; Lyu, M.; Zhang, M.; Yun, J.-H.; Chen, H.; Wang, L. Transition from the Tetragonal to Cubic Phase of Organohalide Perovskite: The Role of Chlorine in Crystal Formation of CH3NH3PbI3 on TiO2 Substrates. J. Phys. Chem. Lett. 2015, 6, 4379–4384.

(20)

Gonzalez-Pedro, V.; Juarez-Perez, E. J.; Arsyad, W.-S.; Barea, E. M.; Fabregat-Santiago, F.; Mora-Sero, I.; Bisquert, J. General Working Principles of CH3NH3PbX3 Perovskite Solar Cells. Nano Lett. 2014, 14, 888–893.

(21)

Kim, J.; Lee, S. C.; Lee, S. H.; Hong, K. H. Importance of Orbital Interactions in Determining Electronic Band Structures of Organo-Lead Iodide. J. Phys. Chem. C 2015, 119, 4627–4634.

(22)

Kawamura, Y.; Mashiyama, H.; Hasebe, K. Structural Study on Cubic–Tetragonal Transition of CH3NH3PbI3. J. Phys. Soc. Japan 2002, 71, 1694–1697.

(23)

Mosconi, E.; Amat, A.; Nazeeruddin, M. K.; Grätzel, M.; Angelis, F. De. First Principles Modeling of Mixed Halde Organometal Perovskites for Photovoltaic Applications. J. Phys. Chem. 2013, 1–11.


14

Page 15 of 23

1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60


(24)

Long, R.; Liu, J.; Prezhdo, O. V. Unravelling the Effects of Grain Boundary and Chemical Doping on Electron–Hole Recombination in CH3NH3PbI3 Perovskite by Time-Domain Atomistic Simulation. J. Am. Chem. Soc. 2016, 138, 3884–3890.

(25)

Quarti, C.; Mosconi, E.; De Angelis, F.; Angelis, F. De; De Angelis, F. Interplay of Orientational Order and Electronic Structure in Methylammonium Lead Iodide: Implications for Solar Cells Operation. Chem. Mater. 2014, 26, 6557–6569.

(26)

Torres, A.; Rego, L. G. C. Surface Effects and Adsorption of Methoxy Anchors on Hybrid Lead Iodide Perovskites: Insights for Spiro-MeOTAD Attachment. J. Phys. Chem. C 2014, 118, 26947–26954.

(27)

Gottesman, R.; Zaban, A. Perovskites for Photovoltaics in the Spotlight: Photoinduced Physical Changes and Their Implications. Acc. Chem. Res. 2016, 49, 320–329.

(28)

Egger, D. A.; Rappe, A. M.; Kronik, L. Hybrid Organic–Inorganic Perovskites on the Move. Acc. Chem. Res. 2016, 49, 573–581.

(29)

Ponseca, C. S.; Hutter, E. M.; Piatkowski, P.; Cohen, B.; Pascher, T.; Douhal, A.; Yartsev, A.; Sundström, V.; Savenije, T. J. Mechanism of Charge Transfer and Recombination Dynamics in Organo Metal Halide Perovskites and Organic Electrodes, PCBM, and SpiroOMeTAD: Role of Dark Carriers. J. Am. Chem. Soc. 2015, 137, 16043–16048.

(30)

Yin, J.; Cortecchia, D.; Krishna, A.; Chen, S.; Mathews, N.; Grimsdale, A. C.; Soci, C. Interfacial Charge Transfer Anisotropy in Polycrystalline Lead Iodide Perovskite Films. J. Phys. Chem. Lett. 2015, 6, 1396–1402.

(31)

Koocher, N. Z.; Saldana-Greco, D.; Wang, F.; Liu, S.; Rappe, A. M. Polarization Dependence of Water Adsorption to CH3NH3PbI3 (001) Surfaces. J. Phys. Chem. Lett. 2015, 6, 4371–4378.

(32)

Lee, J. H.; Lee, J.-H.; Kong, E.-H.; Jang, H. M. The Nature of Hydrogen-Bonding Interaction in the Prototypic Hybrid Halide Perovskite, Tetragonal CH3NH3PbI3. Sci. Rep. 2016, 6, 21687.

(33)

Giorgi, G.; Yamashita, K. Zero-Dimensional Hybrid Organic–Inorganic Halide Perovskite Modeling: Insights from First Principles. J. Phys. Chem. Lett. 2016, 7, 888–899.

(34)

Du, M. H. Efficient Carrier Transport in Halide Perovskites: Theoretical Perspectives. J. Mater. Chem. A 2014, 2, 9091.

(35)

Haruyama, J.; Sodeyama, K.; Han, L.; Tateyama, Y. Termination Dependence of Tetragonal CH3NH3PbI3 Surfaces for Perovskite Solar Cells. J. Phys. Chem. Lett. 2014, 5, 2903–2909.

(36)

Wang, H.; Whittaker-Brooks, L.; Fleming, G. R. Exciton and Free Charge Dynamics of Methylammonium Lead Iodide Perovskites Are Different in the Tetragonal and Orthorhombic Phases. J. Phys. Chem. C 2015, 119, 19590–19595.

(37)

Noel, N. K.; Abate, A.; Stranks, S. D.; Parrott, E. S.; Burlakov, V. M.; Goriely, A.; Snaith, H. J. Enhanced Photoluminescence and Solar Cell Performance via Lewis Base Passivation of Organic–Inorganic Lead Halide Perovskites. ACS Nano 2014, 8, 9815– 9821.


15


1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60

Page 16 of 23

(38)

Mosconi, E.; Amat, A.; Nazeeruddin, M. K.; Grätzel, M.; De Angelis, F. First-Principles Modeling of Mixed Halide Organometal Perovskites for Photovoltaic Applications. J. Phys. Chem. C 2013, 117, 13902–13913.

(39)

Noel, N. K.; Abate, A.; Stranks, S. D.; Parrott, E. S.; Burlakov, V. M.; Goriely, A.; Snaith, H. J. Enhanced Photoluminescence and Solar Cell Performance via Lewis Base Passivation of Organic–Inorganic Lead Halide Perovskites. ACS Nano 2014, 8, 9815– 9821.

(40)

Li, B.; Zang, S.-Q.; Wang, L.-Y.; Mak, T. C. W. Halogen Bonding: A Powerful, Emerging Tool for Constructing High-Dimensional Metal-Containing Supramolecular Networks. Coord. Chem. Rev. 2016, 308, 1–21.

(41)

Shi, J.; Xu, X.; Li, D.; Meng, Q. Interfaces in Perovskite Solar Cells. Small 2015, 11, 2472–2486.

(42)

Frost, J. M.; Butler, K. T.; Brivio, F.; Hendon, C. H.; van Schilfgaarde, M.; Walsh, A. Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells. Nano Lett. 2014, 14, 2584–2590.

(43)

Zhao, Y.; Zhu, K. Organic–inorganic Hybrid Lead Halide Perovskites for Optoelectronic and Electronic Applications. Chem. Soc. Rev. 2016, 45, 655–689.

(44)

Eperon, G. E.; Habisreutinger, S. N.; Leijtens, T.; Bruijnaers, B. J.; van Franeker, J. J.; DeQuilettes, D. W.; Pathak, S.; Sutton, R. J.; Grancini, G.; Ginger, D. S.; et al. The Importance of Moisture in Hybrid Lead Halide Perovskite Thin Film Fabrication. ACS Nano 2015, 9, 9380–9393.

(45)

Abate, A.; Saliba, M.; Hollman, D. J.; Stranks, S. D.; Wojciechowski, K.; Avolio, R.; Grancini, G.; Petrozza, A.; Snaith, H. J. Supramolecular Halogen Bond Passivation of Organic-Inorganic Halide Perovskite Solar Cells. Nano Lett. 2014, 14, 3247–3254.

(46)

Zhang, J.; Wang, P.; Huang, X.; Xu, J.; Wang, L.; Yue, G.; Lu, X.; Liu, J.; Hu, Z.; Wang, Q.; et al. Polar Molecules Modify Perovskite Surface to Reduce Recombination in Perovskite Solar Cells. RSC Adv. 2016, 6, 9090–9095.

(47)

Kim, H. Bin; Im, I.; Yoon, Y.; Sung, S. Do; Kim, E.; Kim, J.; Lee, W. I. Enhancement of Photovoltaic Properties of CH3NH3PbBr3 Heterojunction Solar Cells by Modifying Mesoporous TiO2 Surfaces with Carboxyl Groups. J. Mater. Chem. A 2015, 3, 9264– 9270.

(48)

Liu, L.; Mei, A.; Liu, T.; Jiang, P.; Sheng, Y.; Zhang, L.; Han, H. Fully Printable Mesoscopic Perovskite Solar Cells with Organic Silane Self-Assembled Monolayer. J. Am. Chem. Soc. 2015, 14–17.

(49)

Li, X.; Ibrahim Dar, M.; Yi, C.; Luo, J.; Tschumi, M.; Zakeeruddin, S. M.; Nazeeruddin, M. K.; Han, H.; Grätzel, M. Improved Performance and Stability of Perovskite Solar Cells by Crystal Crosslinking with Alkylphosphonic Acid ω-Ammonium Chlorides. Nat. Chem. 2015, 7, 703–711.

(50)

Feng, J.; Xiao, B. Crystal Structures, Optical Properties, and Effective Mass Tensors of CH3NH3PbX3 (X = I and Br) Phases Predicted from HSE06. J. Phys. Chem. Lett. 2014, 5, 1278–1282.


16

Page 17 of 23

1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60


(51)

Segall, M. D.; Lindan, P. J. D.; Probert, M. J.; Pickard, C. J.; Hasnip, P. J.; Clark, S. J.; Payne, M. C. First-Principles Simulation: Ideas, Illustrations and the CASTEP Code. J. Phys. Condens. Matter 2002, 14, 2717–2744.

(52)

Tkatchenko, A.; Scheffler, M. Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data. Phys. Rev. Lett. 2009, 102, 073005.

(53)

Wang, Y.; Sumpter, B. G.; Huang, J.; Zhang, H.; Liu, P.; Yang, H.; Zhao, H. Density Functional Studies of Stoichiometric Surfaces of Orthorhombic Hybrid Perovskite CH3NH3PbI3. J. Phys. Chem. C 2015, 119, 1136–1145.

(54)

Yin, W.-J.; Shi, T.; Yan, Y. Superior Photovoltaic Properties of Lead Halide Perovskites: Insights from First-Principles Theory. J. Phys. Chem. C 2015, 119, 5253–5264.

(55)

Jishi, R. A.; Ta, O. B.; Sharif, A. A. Modeling of Lead Halide Perovskites for Photovoltaic Applications. J. Phys. Chem. C 2014, 118, 28344–28349.

(56)

Geng, W.; Zhang, L.; Zhang, Y.-N.; Lau, W.-M.; Liu, L.-M. First-Principles Study of Lead Iodide Perovskite Tetragonal and Orthorhombic Phases for Photovoltaics. J. Phys. Chem. C 2014, 118, 19565–19571.

(57)

Zhang, L.; Cole, J. M. Adsorption Properties of P -Methyl Red Monomeric-to-Pentameric Dye Aggregates on Anatase (101) Titania Surfaces: First-Principles Calculations of Dye/TiO2 Photoanode Interfaces for Dye-Sensitized Solar Cells. ACS Appl. Mater. Interfaces 2014, 6, 15760–15766.

(58)

Kim, H.; Im, S. H.; Park, N. Organolead Halide Perovskite : New Horizons in Solar Cell Research. J. Phys. Chem. C 2014, 118, 5615-5625.

(59)

Kim, J.; Lee, S.-C.; Lee, S.-H.; Hong, K.-H. Importance of Orbital Interactions in Determining Electronic Band Structures of Organo-Lead Iodide. J. Phys. Chem. C 2015, 119, 4627–4634.


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