Scientific Articles

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preprints

69. Schilcher, M. J.; Abramovitch, D. J.; Mayers, M. Z.; Tan, L. Z.; Reichman, D. R.; Egger, D. A.:
Correlated Anharmonicity and Dynamic Disorder Control Carrier Transport in Halide Perovskites
arxiv:2305.13682 [cond-mat] (2023)

68. Seidl, S. A.; Zhu, X.; Reuveni, G.; Aharon, S.; Gehrmann, C.; Caicedo-Dávila, S.; Yaffe, O.; Egger, D. A.:
Anharmonic Fluctuations Govern the Band Gap of Halide Perovskites
arxiv:2303.01603 [cond-mat] (2023)

2023

67. Kretz, B.; Wutz, P.; Schedlbauer, J.; Vogelsang, J.; Lupton, J. M.; Egger, D. A.:
On the Role of Pre-Aggregation in Single-Molecule Photoredox Catalysis
J. Phys. Chem. C. 127, in press (2023)

66. Reuveni, G.; Diskin-Posner, Y.; Gehrmann, C.; Godse, S.; Gkikas, G. G.; Buchine, I.; Aharon, S.; Korobko, R.; Stoumpos, C. C.; Egger, D. A.; Yaffe, O.:
Static and Dynamic Disorder in Formamidinium Lead Bromide Single Crystals
J. Phys. Chem. Lett. 14, 1288 (2023)

2022

65. Ziegler, J. D.; Lin, K.-Q.; Meisinger, B.; Zhu, X.; Kober-Czerny, M.; Nayak, P. K.; Vona, C.; Tanigushi, T.; Watanabe, K.; Draxl, C.; Snaith, H. J.; Lupton, J. M.; Egger, D. A.; Chernikov, A.:
Excitons at the phase transition of 2D hybrid perovskites
ACS Photonics 9, 3609 (2022)

64. Egger, D. A.:
Interfaces boost response to electric fields in layered oxides
Nature (News and Views) 609, 680 (2022)

63. Kretz, B.; Egger, D. A.:
Accurate Non-Adiabatic Couplings from Optimally-Tuned Range-Separated Hybrid Functionals
J. Chem. Phys. 157, 101104 (2022)

62. Liu, S.; Heindl, M. W.; Fehn, N.; Caicedo-Dávila, S.; Eyre, S.; Kronawitter, S.; Zerhoch, J.; Bodnar, S.; Shcherbakov, A.; Stadlbauer, A.; Kieslich, G.; Sharp, I. D.; Egger, D. A.; Kartouzian, A.; Deschler, F. Optically-Induced Long-lived Chirality Memory in the Color Tunable Chiral Lead-Free Semiconductor (R)/(S)-CHEA₄Bi₂Br_xI_10-x (x = 0 – 10)
J. Am. Chem. Soc. 144, 14079 (2022)

61. Brenner, T.; Grumet, M.; Till, P.; Asher, M.; Zeier, W. G.;Egger, D. A.; Yaffe, O.:
Anharmonic Lattice Dynamics in Sodium Ion Conductors
J. Phys. Chem. Lett. 13, 5938 (2022)

60. Zhu, X.; Caicedo-Dávila, S.; Gehrmann, C.; Egger, D. A.:
Probing the Disorder Inside the Cubic Unit Cell of Halide Perovskites from First-Principles
ACS Appl. Mater. Interfaces 14, 22973 (2022)

59. Gehrmann, C.; Caicedo-Dávila, S.; Zhu, X.; Egger, D. A.:
Transversal Halide Motion Intensifies Band-To-Band Transitions in Halide Perovskites
Adv. Sci. 9, 2200706 (2022)

2021

58. Schmidt-Mende, L.; Dyakonov, V.; Olthof, S.; Ünlü, F.; Lê, K. M. T.; Mathur, S.; Karabanov, A. D.; Lupascu, D. C.; Herz, L. M.; Hinderhofer, A.; Schreiber, F.; Chernikov, A.; Egger, D. A.; Shargaieva, O.; Cocchi, C.; Unger, E.; Saliba M.; Byranvand, M. M.; Kroll, M.; Nehm, F.; Leo, K.; Redinger, A.; Höcker, J.; Kirchartz, T.; Warby, J.; Gutierrez-Partida, E.; Neher, D.; Stolterfoht, M.; Würfel, U.; Unmüssig, M.; Herterich, J.; Baretzky, C.; Mohanraj, J; Thelakkat, M.; Maheu, C.; Jaegermann, W.; Mayer, T.; Rieger, J.; Fauster, T.; Niesner, D.; Yang, F.; Albrecht, S.; Riedl, T.; Fakharuddin, A.; Vasilopoulou, M.; Vaynzof, Y.; Moia, D.; Maier, J.; Franckevičius, M.; Gulbinas, V.; Kerner, R. A.; Zhao, L.; Rand, B. P.; Glück, N.; Bein, T.; Mateocci, F.; Castriotta, L. A.; Di Carlo, A.; Scheffler, M.; Draxl, C.:
Roadmap on organic–inorganic hybrid perovskite semiconductors and devices
APL Mater. 9, 109202 (2021)

57. Chen, X.; Kretz, B.; Adoah, F.; Nickle, C.; Chi, X.; Yu, X.; del Barco, E.; Thompson, D.;
Egger, D. A.;* Nijhuis, C. A.:*
A Single Atom Change Turns Insulating Saturated Wires into Molecular Conductors
Nat. Commun. 12, 3432 (2021) [* signifies corresponding author]

56. Schilcher, M. J.; Robinson, P. J.; Abramovitch, D. J.; Tan, L. Z.; Rappe, A. M.;
Reichman, D. R.; Egger, D. A.:*
The Significance of Polarons and Dynamic Disorder in Halide Perovskites
ACS Energy Lett. 6, 2162 (2021) [* signifies corresponding author]

55. Seidl, S. A.; Kretz, B.; Gehrmann, C.; Egger, D. A.:
Assessing the accuracy of screened range-separated hybrids for bulk properties of semiconductors
Phys. Rev. Materials 5, 034602 (2021)

54. Kretz, B.; Egger, D. A.:
Accurate Molecular Geometries in Complex Excited-State Potential Energy Surfaces from Time-Dependent Density Functional Theory
J. Chem. Theory Comput. 17, 357 (2021)

2020

53. Brenner, T.; Gehrmann, C.; Korobko, R.; Livneh, T.; Egger, D. A.;* Yaffe, O.:*
Anharmonic Host Lattice Dynamics Enable Fast Ion Conduction in Superionic AgI
Phys. Rev. Mater. 4, 115402 (2020) [* signifies corresponding author]

52. Dyksik, M.; Duim, H.; Zhu, X.; Yang, Z.; Gen, M.; Kohama, Y.; Adjokatse, S.; Maude, D. K.; Loi, M. A.;* Egger, D. A.;* Baranowski, M.;* Plochocka, P.:*
Broad Tunability of Carrier Effective Masses in Two-Dimensional Halide Perovskites
ACS Energy Lett. 5, 3609 (2020) [* signifies corresponding author]

51. Hernangómez-Pérez, D.; Schlör, J.; Egger, D. A.; Patera, L. L.; Repp,. J.; Evers, F.:
Reorganization energy and polaronic effects of pentacene on NaCl films
Phys. Rev. B 102, 115419 (2020)

50. Ziegler, J. D.; Zipfel, J.; Meisinger, B.; Menahem, M.; Zhu, X.; Taniguchi, T.; Watanabe, K.; Yaffe, O.; Egger, D. A.; Chernikov, A.:
Fast and anomalous exciton diffusion in two-dimensional hybrid perovskites
Nano. Lett. 20, 6674 (2020)

49. Asher, M.; Angerer, D.; Korobko, R.; Diskin-Posner, Y.; Egger, D. A.;* Yaffe, O.:*
Anharmonic Lattice Vibrations in Small‐Molecule Organic Semiconductors
Adv. Mater. 32, 1908028 (2020) [* signifies corresponding author]

2019

48. Wruss, E.; Prokopiou, G.; Kronik, L.; Zojer, E.; Hofmann, O. T.; Egger, D. A.:*
Magnetic configurations of open-shell molecules on metals: The case of CuPc and CoPc on silver
Phys. Rev. Mater. 3, 086002 (2019) [* signifies corresponding author]

47. Cohen, A. V.; Egger, D. A.; Rappe, A. M.; Kronik, L.:
Breakdown of the Static Picture of Defect Energetics in Halide Perovskites: The Case of the Br Vacancy in CsPbBr₃
J. Phys. Chem. Lett. 10, 4490 (2019)

46. Chen, X.; Annadata, H. V.; Kretz, B.; Zharnikov, M.; Chi, X.; Yu, X.; Egger, D. A.;* Nijhuis, C. A.:*
Interplay of Collective Electrostatic Effects and Level Alignment Dictates the Tunneling Rates across Halogenated Aromatic Monolayer Junctions
J. Phys. Chem. Lett. 10, 4142 (2019) [* signifies corresponding author]

45. Gehrmann, C.; Egger, D. A.:
Dynamic shortening of disorder potentials in anharmonic halide perovskites
Nat. Commun. 10, 3141 (2019)

44. Wing, D.;Haber, J. B.; Noff, R.; Barker, B.; Egger, D. A.; Ramasubramaniam, A.; Louie, S. G.; Neaton, J. B.; Kronik, L.:
Comparing time-dependent density functional theory with many-body perturbation theory for semiconductors: Screened range-separated hybrids and the GW plus Bethe-Salpeter approach
Phys. Rev. Mater. 3, 064603 (2019)

43. Beck, H.; Gehrmann, C.; Egger, D. A.:
Structure and binding in halide perovskites: Analysis of static and dynamic effects from dispersion-corrected density functional theory
APL Mater. 7, 021108 (2019)

42. Zu, F.; Amsalem, P.; Egger, D. A.; Wang, R.; Wolff, C. M.; Fang, H.-H.; Loi, M. A.; Neher, D.; Kronik, L.; Duhm, S.; Koch, N.:
Constructing CH₃NH₃PbI₃ and CH₃NH₃PbBr₃ Perovskite Thin Film Electronic Structure from Single Crystal Band Structure Measurements
J. Phys. Chem. Lett. 10, 601 (2019)

2018

41. Mayers, M.; Tan, L. Z.; Egger, D. A.; Rappe, A. M.; Reichman, D. R.:
How Lattice and Charge Fluctuations Control Carrier Dynamics in Halide Perovskites
Nano Lett. 18, 8041 (2018)

40. Egger, D. A.:
Intermediate Bands in Zero-Dimensional Antimony Halide Perovskites
J. Phys. Chem. Lett. 9, 4652 (2018)

39. Egger, D. A.;* Bera, A.; Cahen, D.; Hodes, G.; Kirchartz, T.; Kronik, L.; Lovrincic, R.; Rappe, A. M.; Reichman, D. R.; Yaffe, O.:
What Remains Unexplained about the Properties of Halide Perovskites?
Adv. Mater. 30, 1800691 (2018) [* signifies corresponding author]

38. Kabakova, I. V.;* Azuri, I.; Chen, Z.; Nayak, P.; Snaith, H. J.; Kronik, L.; Paterson, C.; Bakulin, A. A.; Egger, D. A.:*
The Effect of Ionic Composition on Acoustic Phonon Speeds in Hybrid Perovskites from Brillouin Spectroscopy and Density Functional Theory.
J. Mater. Chem. C 6, 3861 (2018) [* signifies corresponding author]

37. Guo, C.; Sarkar, S.; Refaely-Abramson, S.; Egger, D. A.; Bendikov, T.; Yonezawa, K.; Suda, Y.; Yamaguchi, T.; Pecht, I.; Kera, S.; Ueno, N.; Sheves, M.; Kronik, L.; Cahen, D.:
Electronic structure of dipeptides in the gas-phase and as an adsorbed monolayer.
Phys. Chem. Chem. Phys. 20, 6860 (2018)

36. Kirchartz, T.;* Markvart, T.; Rau, U.; Egger, D. A.:*
Impact of Small Phonon Energies on the Charge-Carrier Lifetimes in Metal-Halide Perovskites.
J. Phys. Chem. Lett. 9, 939 (2018) [* signifies corresponding authors]

2017

35. Wu, X; Tan, L. Z.; Shen, X.; Hu, T.; Miyata, K.; Tuan Trinh, M.; Li, R.; Coffee, R.; Liu, S.;
Egger, D. A.; Makasyuk, I.; Zheng, Q.; Fry, A.; Robinson, J. S.; Smith, M. D.; Guzelturk, B.; Karunadasa, H. I.; Wang, X.; Zhu, X.-Y.; Kronik, L.; Rappe, A. M.; Lindenberg, A.:
Light-induced picosecond rotational disordering of the inorganic sublattice in hybrid perovskites.
Science Advances 3, 1602388 (2017)

34. Zheng, Z.; Egger, D. A.; Brédas, J.-L.; Kronik, L.; Coropceanu, V.:
Effect of Solid-State Polarization on Charge-Transfer Excitations and Transport Levels at Organic Interfaces from a Screened Range-Separated Hybrid Functional.
J. Phys. Chem. Lett. 8, 3277 (2017)

33. Yaffe, O.; Guo, Y.; Tan, L. Z.; Egger, D. A.; Hull, T.; Stoumpos, C. C.; Zheng, F.; Szpak, G.; Semonin, O. E.; Beecher, A. N.; Heinz, T. F.; Kronik, L.; Rappe, A. M.; Kanatzidis, M. G.; Owen, J. S.; Pimenta, M. A.; Brus, L. E.:
Local polar fluctuations in lead halide perovskite crystals.
Phys. Rev. Lett. 118, 136001 (2017)

32. Liu, Z.-F.;= Egger, D. A.;= Refaely-Abramson, S.; Kronik, L.; Neaton, J. B.:
Energy Level Alignment at Molecule-Metal Interfaces from an Optimally-Tuned Range-Separated Hybrid Functional.
J. Chem. Phys. 146, 092326 (2017) [= signifies equally contributing authors]

2016

31. Sendner, M.; Nayak, P. K.; Egger, D. A.; Beck, S.; Müller, C.; Epding, B.; Kowalsky, W.; Kronik, L.; Snaith, H. J.; Pucci, A.; Lovrinčić, R.:
Optical Phonons in Methylammonium Lead Halide Perovskites and Implications for Charge Transport.
Materials Horizons 3, 613 (2016)

30. Kovalchuk, A.; Egger, D. A.; Abu-Husein, T.; Zojer, E.; Terfort, A.; Chiechi, R. C.:
Dipole-induced Asymmetric Conduction in Tunneling Junctions Comprising Self-assembled Monolayers.
RSC Adv. 6, 69479 (2016)

29. Endres, J.; Egger, D. A.; Kulbak, M.; Kerner, R. A.; Zhao, L.; Silver, S. H.; Hodes, G.; Rand, B. P.; Cahen, D.; Kronik, L.; Kahn, A.:
Valence and Conduction Band Densities of States of Metal Halide Perovskites: A Combined Experimental – Theoretical Study.
J. Phys. Chem. Lett. 7, 2722 (2016)

28. Dastidar, S.; Egger, D. A.; Tan, L. Z.; Cromer, S.; Dillon, A.; Liu, S.; Kronik, L.; Rappe, A. M.; Fafarman, A. T.:
High Chloride Doping Levels Stabilize the Perovskite Phase of Cesium Lead Iodide.
Nano Lett. 16, 3563 (2016)

27. Wruss, E.; Hofmann, O. T.; Egger, D. A.; Verwüster, E.; Gerlach, A.; Schreiber, F.; Zojer, E.:
On the Adsorption Behavior of Nonplanar Phthalocyanines: Competition of Different Adsorption Conformations.
J. Phys. Chem. C 120, 6869 (2016)

26. Egger, D. A.;* Rappe, A. M.;* Kronik, L.:*
Hybrid Organic-Inorganic Perovskites on the Move.
Acc. Chem. Res. 49, 573 (2016) [* signifies corresponding authors]

25. Kovalchuk, A.; Abu-Husein, T.; Fracasso, D.; Egger, D. A.; Zojer, E.; Zharnikov, M.; Terfort, A.; Chiechi, R. C.:
Transition Voltages Respond to Synthetic Reorientation of Embedded Dipoles in Self-Assembled Monolayers.
Chem. Sci. 7, 781 (2016)

24. Brenner, T. M.;= Egger, D. A.;= Kronik, L; Hodes, G.; Cahen, D.:
Hybrid organic–inorganic perovskites: low-cost semiconductors with intriguing charge transport properties.
Nature Reviews Materials 1, 15007 (2016) [= signifies equally contributing authors]

2015

23. Brenner, T. M.;= Egger, D. A.;= Rappe, A. M.; Kronik, L; Hodes, G.; Cahen, D.:
Are Mobilities in Hybrid Organic-Inorganic Halide Perovskites Actually ‘High’?
J. Phys. Chem. Lett. 6, 4754 (2015) [= signifies equally contributing authors]

22. Berry, J. J.; Buonassisi, T.; Egger, D. A.; Hodes, G.; Kronik, L.; Loo, Y. L.; Lubomirsky, I.; Marder, S. M.; Mastai, Y.; Miller, J. S.; Mitzi, D. B.; Paz, Y.; Rappe, A. M.; Riess, I.; Rybtchinski, B.; Stafsudd, O.; Stevanovic, V.; Toney, M. F.; Zitoun, D.; Kahn, A.; Ginley, D.; Cahen, D.:
Hybrid Organic-Inorganic Perovskites (HOIPs): Opportunities and Challenges.
Adv. Mater. 27, 5102 (2015)

21. Kraberger, G.; Egger, D. A.; Zojer, E:
Tuning the electronic structure of graphene through collective electrostatic effects.
Adv. Mater. Interf. 2, 1500323 (2015)

20 Obersteiner, V.; Egger, D. A.; Zojer, E.:
Impact of Anchoring Groups on Ballistic Transport: Single Molecule vs. Monolayer Junctions.
J. Phys. Chem. C 119, 21198 (2015)

19. Abu-Husein, T.; Schuster, S.; Egger, D. A.; Kind, M.; Santowski, T.; Wiesner, A.; Chiechi, R.; Zojer, E.; Terfort, A.; Zharnikov, M.:
The Effects of Embedded Dipoles in Aromatic Self-Assembled Monolayers.
Adv. Func. Mater. 25, 3943 (2015)

18. Egger, D. A.;* Kronik, L.;* Rappe, A. M.:*
Theory of Hydrogen Migration in Organic-Inorganic Halide Perovskites.
Angew. Chem. In. Ed. 54, 12437 (2015) [* signifies corresponding authors]

17. Verwüster, E.; Hofmann, O. T.; Egger, D. A.; Zojer, E.:
Electronic Properties of Biphenylthiolates on Au(111): The Impact of Coverage Revisited.
J. Phys. Chem. C 119, 7817 (2015)

16. Egger, D. A.;* Liu, Z.-F.; Neaton, J. B.; Kronik, L.:
Reliable Energy Level Alignment at Physisorbed Molecule-Metal Interfaces from Density Functional Theory.
Nano. Lett. 15, 2448 (2015) [* signifies corresponding author]

15. Kretz, B; Egger, D. A.; Zojer, E:
A Toolbox for Controlling the Energetics and Localization of Electronic States in Self-Assembled Organic Monolayers.
Adv. Sci. 2, 1400016 (2015)

2014

14. Egger, D. A.; Edri, E.; Cahen, D.; Hodes, G.:
Perovskite Solar Cells: Do We Know What We Do Not Know?
J. Phys. Chem. Lett. 6, 279 (2015)

13. Obersteiner, V.; Egger, D. A.;* Zojer, E.*:
Impact of Collective Electrostatic Effects on Charge Transport through Molecular Monolayers.
J. Phys. Chem. C 118, 22395 (2014) [* signifies corresponding authors]

12. Egger, D. A.;* Kronik, L.*:
Role of Dispersive Interactions in Determining Structural Properties of Organic–Inorganic Halide Perovskites: Insights from First-Principles Calculations.
J. Phys. Chem. Lett. 5, 2728 (2014)

11. Egger, D. A.;= Weissman, S;= Refaely-Abramson, S; Sharifzadeh, S.; Dauth, M.; Baer, R; Kümmel, S.; Neaton, J. B.; Zojer, E; Kronik, L.:
Outer-valence electron spectra of prototypical aromatic heterocycles from an optimally-tuned range-separated hybrid functional.
J. Chem. Theory Comput. 10, 1934 (2014) [= signifies equally contributing authors]

10. Huang, Y. L.; Wruss, E.; Egger, D. A.; Kera, S.; Ueno, N.; Saidi, W. A.; Bučko, T.; Wee, A. T. S.; Zojer, E.:
Understanding the adsorption of CuPc and ZnPc on noble metal surfaces by combining quantum-mechanical modelling and photoelectron spectroscopy.
Molecules 19, 2969 (2014)

2013-2010

9. Yaffe, O.; Ely, T.; Har-Lavan, R.; Egger, D. A.; Johnston, S.; Cohen, H.; Kronik, L.; Vilan, A.; Cahen, D.:
Effect of Molecule-Surface Reaction Mechanism on the Electronic Characteristics and Photovoltaic Performance of Molecularly-Modified Si.
J. Phys. Chem. C 117, 22351 (2013)

8. Egger, D. A.; Zojer, E.:
Anticorrelation between the Evolution of Molecular Dipole Moments and Induced Work Function Modifications.
J. Phys. Chem. Lett. 4, 3521 (2013)

7. Egger, D. A.; Ruiz, V. G.; Saidi, W. A.; Bučko, T.; Tkatchenko, A.; Zojer, E.:
Understanding Structure and Bonding of Multilayered Metal–Organic Nanostructures.
J. Phys. Chem. C 117, 3055 (2013)

6. Rissner, F.; Natan, A.; Egger, D. A.; Hofmann, O. T.; Kronik, L.; Zojer, E.:
Dimensionality Effects in the Electronic Structure of Organic Semiconductors Consisting of Polar Repeat Units.
Org. Electron. 13, 3165 (2012)

5. Egger, D. A.; Rissner, F.; Zojer, E.; Heimel, G. :
Polarity Switching of Charge Transport and Thermoelectricity in Self-Assembled Monolayer Devices.
Adv. Mater. 24, 4403 (2012)

4. Rissner, F.;= Egger, D. A.;= Natan, A.; Körzdörfer, T.; Kümmel, S.; Kronik, L.; Zojer, E. :
Collectively Induced Quantum-Confined Stark Effect in Monolayers of Molecules Consisting of Polar Repeating Units.
J. Am. Chem. Soc. 133, 18634 (2011) [= signifies equally contributing authors]

3. Rissner, F.; Egger, D. A.; Romaner, L.; Heimel, G.; Zojer, E. :
The Electronic Structure of Mixed Self-Assembled Monolayers.
ACS Nano 4, 6735 (2010)

2. Hofmann, O. T.; Egger, D. A.; Zojer, E.:
Work-Function Modification beyond Pinning: When Do Molecular Dipoles Count?
Nano Lett. 10, 4369 (2010)

1. Egger, D. A.; Rissner, F.; Rangger, G. M.; Hofmann, O. T.; Wittwer, L.; Heimel, G.; Zojer, E.:
Self-Assembled Monolayers of Polar Molecules on Au(111) Surfaces: Distributing the Dipoles.
Phys. Chem. Chem. Phys. 12, 4291 (2010)