My research is focused on novel solid-state material systems and their properties, with emphasis on the discovery and understanding of complex inorganic phases for energy conversion and quantum technologies. For much of my work, I draw upon contemporary “first-principles” density functional theory and data-driven approaches (such as machine learning). My group is working on several research topics including the incorporation of physical principles in deep learning architectures for solid-state materials, defect spin qubits in two-dimensional materials for quantum computing, discovering exotic topological states in 2D materials and their heterojunctions, and understanding the catalytic performance of nanostructured materials. A major theme of my group’s work is to devise computational methods and data-driven tools that exploit connections between these disparate materials classes and phenomena to design new materials for energy and quantum applications and understand novel quantum phenomena at the frontiers of physics, materials science, and chemistry.
- J.-Y. Tsai, J. Pan, H. Lin, A. Bansil, Q. Yan, “Antisite defect qubits in monolayer transition metal dichalcogenides”, Nat. Commun. 13, 492 (2022).
- H. R. Banjade, S. Hauri, S. Zhang, F. Ricci, W. Gong, G. Hautier, S. Vucetic, Q. Yan, “Structure motif centric learning framework for inorganic crystalline systems”, Sci. Adv., 7, eabf1754 (2021).
- Y. F. Zhang, J. Pan, H. Banjade, J. Yu, H. Lin, A. Bansil, S. Du, Q. Yan, “Two-dimensional MX Dirac materials and quantum spin Hall insulators with tunable electronic and topological properties”, Nano Res. 14, 584 (2021).
- J. Pan, Y. F. Zhang, J. Zhang, H. Banjade, J. Yu, L. Yu, S. Du, A. Ruzsinszky, Z. Hu, Q. Yan, “Auxetic two-dimensional transition metal selenides and halides” npj Comput. Mater. 6, 154 (2020).
- J. Pan, J. B. Yu, Y. F. Zhang, S. Du, A. Janotti, C. X. Liu, Q. Yan, “Quantum anomalous Hall effect in two-dimensional magnetic insulator heterojunctions” npj Comput. Mater. 6, 152 (2020).
- Q. Zhou, P. Tang, S. Liu, J. Pan, Q. Yan, S. -C. Zhang, “Learning atoms for materials discovery”, PNAS 115, E6411 (2018).
- L. Yu, Q. Yan, A. Ruzsinszky, “Negative Poisson’s Ratio in 1T-Type Crystalline Two-Dimensional Transition Metal Dichalcogenides”, Nat. Commun. 8, 15224 (2017).
- J. Wang, X. Sui, W. Shi, J. Pan, S. Zhang, F. Liu, S.-H. Wei, Q. Yan, B. Huang, “Prediction of Ideal Topological Semimetals with Triply Degenerate Points in the NaCu3Te2 Family”, Phys. Rev. Lett. 119, 256402 (2017).
- Q. Yan, J. Yu, S. K. Suram, L. Zhou, A. Shinde, P. Newhouse, W. Chen, G. Li, K. A. Persson, J. M. Gregoire, J. B. Neaton, “Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment”, PNAS 114, 3040 (2017).
- Q. Yan, B. Huang, J. Yu, F. Zheng, J. Zang, J. Wu, B. L. Gu, F. Liu, and W. H. Duan, "Intrinsic current-voltage characteristics of graphene nanoribbon transistors and effect of edge doping", Nano Lett. 7, 1469 (2007).