Scientific Articles

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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)