N. Han, D. Yang, C. Zhang, X. Zhang, J. Shao, Y, Cheng* et al. Role of Bu？er Layer and Building Unit in the Monolayer CrI3 Growth: A First-Principles Perspective. The Journal of Physical Chemistry Letters, 2020, 11, 9453-9460.
 X. Zhang#, N. Han#, C. Lin, Q. Wei, P. Zhao, Y. Cheng et al. The influence of Ca doping in Bi2O2Se: A first-principles investigation. Computational Materials Science, 2020, 179, 109684. (#Equal Contribution)
 Q. Liu#, N. Han#, S. Zhang, J. Zhao, F. Yang, X. Tuning the structures of two-dimensional cuprous oxide confined on Au(111). Nano Research, 2018, 11, 5957–5967. (#Equal Contribution)
 N. Han, H. Liu, J. Zhang, J. Gao* and J. Zhao*. Atomistic understanding of the lateral growth of graphene from the edge of an h-BN domain: towards a sharp in-plane junction. Nanoscale, 2017, 9, 3585-3592.
 N. Han, H. Liu, S. Zhou* and J. Zhao. Possible formation of graphyne on transition metal surfaces: A competition with graphene from the chemical potential point of view. The Journal of Physical Chemistry C, 2016, 120, 14699-14705.
 N. Han, N. Gao and J. Zhao*. Initial growth mechanism of blue phosphorene on Au (111) surface. The Journal of Physical Chemistry C, 2017, 121, 17893–17899.
 N. Han, H. Liu and J. Zhao*. Novel magnetic monolayers of transition metal silicide. Journal of Superconductivity and Novel Magnetism, 2015, 28, 1755-1758.