Zhenbang Dai

Publications

  1. Z. Dai*, J. Lafuente-Bartolome*, F. Giustino, Polarons from first principles. arXiv:2512.06176 (2025) (*Equal contribution)
  2. Z. Dai, D. Kim, J. Lafuente-Bartolome, F. Giustino Comparison between first-principles supercell calculations of polarons and the ab initio polaron equations. arXiv:2511.01764 (2025)
  3. W. Mihalyi-Koch, Z. Dai, M.-J. Sun, J. Y. Park, D. P. Lafayette, K. M. Sanders, I. A. Guzei, J. C. Wright, L. Huang, A. M. Rappe, S. Jin, Multifunctional Polar 2D Lead Iodide Perovskites Exhibiting Persistent Spin Texture. Journal of the American Chemical Society 147, 23079 (2025)
  4. Z. Dai and F. Giustino, Identification of large polarons and exciton polarons in rutile and anatase polymorphs of titanium dioxide. PNAS 121, e2414203121 (2024)
  5. D.-H. Kim, S.-J. Woo, C. P. H., M.-H. Park, A. M. Schankler, Z. Dai, J.-M. Heo, S. Kim, G. Reuveni, S. Kang, J. S. Kim, H. J. Yun, J. Park, J. Park, O. Yaffe, A. M. Rappe, T.-W. Lee, Surface-binding molecular multipods strengthen the halide perovskite lattice and boost luminescence. Nature Communications 15, 6245 (2024)
  6. W. Mihalyi-Koch, S. Guo, Z. Dai, D. Pan, D. P. Lafayette, J. M. Scheeler, K. M. Sanders, S. J. Teat, J. C. Wright, X. Lü, A. M. Rappe, S. Jin, Revealing hidden non-centrosymmetry in globally centrosymmetric 2D halide perovskites. Chem 10, 2180 (2024)
  7. Z. Dai, C. Lian, J. Lafuente-Bartolome, F. Giustino, Excitonic polarons and self-trapped excitons from first-principles exciton-phonon couplings. Physical Review Letters 132, 036902 (2024)
  8. Z. Dai, C. Lian, J. Lafuente-Bartolome, F. Giustino, Theory of excitonic polarons: From models to first-principles calculations. Physical Review B 109, 045202 (2024)
  9. N. P. Gallop, D. R. Maslennikov, N. Mondal, K. P. Goetz, Z. Dai, A. M. Schankler, W. Sung, S. Nihonyanagi, T. Tahara, M. I. Bodnarchuk, M. V. Kovalenko, Y. Vaynzof, A. M. Rappe, A. A. Bakulin, Ultrafast vibrational control of organohalide perovskite optoelectronic devices using vibrationally promoted electronic resonance. Nature Materials 23, 88 (2024)
  10. Z. Zhang, J. Zhang, Z.-J. Liu, N. S. Dahod, W. Paritmongkol, N. Brown, A. Stollmann, W. S. Lee, Y.-C. Chien, Z. Dai, K. A. Nelson, W. A. Tisdale, A. M. Rappe, E. Baldini, Discovery of enhanced lattice dynamics in a single-layered hybrid perovskite. Science Advances 9, eadg4417 (2023)
  11. Z. Dai, A. M. Rappe, Magnetic bulk photovoltaic effect: Strong and weak field, Physical Review B 107, L201201 (2023)
  12. C. Lin*, Z. Zhang*, Z. Dai*, M. Wu, S. Liu, J. Chen, C. Hua, Y. Lu, F. Zhang, H. Lou, H. Dong, Q. Zeng, J. Ma, X. Pi, D. Zhou, Y. Wu, H. Tian, A. M. Rappe, Z. Ren, G. Han, Solution epitaxy of polarization-gradient ferroelectric oxide films with colossal photovoltaic current. Nature Communications 14, 2341 (2023) (*Equal contribution)
  13. Z. Dai, A. M. Rappe, Recent progress in the theory of bulk photovoltaic effect. Chemical Physics Reviews 4, 011303 (2023)
  14. Z. Dai, A. M. Rappe, First-principles calculation of ballistic current from electron-hole interaction. Physical Review B 104, 235203 (2021)
  15. M. Menahem, Z. Dai, S. Aharon, R. Sharma, M. Asher, Y. Diskin-Posner, R. Korobko, A. M. Rappe, O. Yaffe, Strongly anharmonic octahedral tilting in two-dimensional hybrid halide perovskites. ACS nano 15, 10153 (2021)
  16. Z. Dai*, A. M. Schankler*, L. Gao, L. Z. Tan, A. M. Rappe, Phonon-assisted ballistic current from first-principles calculations. Physical Review Letters 126, 177403 (2021) Editors Suggestion (*Equal contribution)
  17. R. Sharma*, Z. Dai*, L. Gao, T. M. Brenner, L. Yadgarov, J. Zhang, Y. Rakita, R. Korobko, A. M. Rappe, O. Yaffe, Elucidating the atomistic origin of anharmonicity in tetragonal CH3NH3PbI3 with Raman scattering. Physical Review Materials 4, 092401 (2020) (*Equal contribution)
  18. R. Sharma, M. Menahem, Z. Dai, L. Gao, T. M. Brenner, L. Yadgarov, J. Zhang, Y. Rakita, R. Korobko, I. Pinkas, A. M. Rappe, O. Yaffe, Lattice mode symmetry analysis of the orthorhombic phase of methylammonium lead iodide using polarized Raman. Physical Review Materials 4, 051601 (2020)
  19. A. Bernasconi, K. Page, Z. Dai, L. Z. Tan, A. M. Rappe, L. Malavasi, Ubiquitous Short-Range Distortion of Hybrid Perovskites and Hydrogen-Bonding Role: the MAPbCl3 Case. The Journal of Physical Chemistry C 122, 28265-28272 (2018)