The use of predictive simulations in combination with experiments for the discovery and rational design of functional materials with emerging phenomena is a central objective of computational condensed matter physics and computational materials science. My research interest is to develop first-principles computational algorithms and data-driven technologies to identify and exploit structure–property relationships in functional materials and accelerate the discovery, understanding, and development of advanced materials, such as semiconductors for solar energy conversion, low-dimensional functional materials, and efficient fuel production catalysts. My current research includes: (1) the creation of a 2D materials database and the data-driven discovery and rational design of two-dimensional electronic and topological materials; (2) the development of data-mining and machine learning techniques to analyze multiple sources of materials information with different dimensions to predict hard-to-determine physical properties; (3) defect formation and carrier recombinations in functional energy materials including solar energy conversion, optoelectronic devices, and thermoelectric materials.
- Q. Yan, J. Yu, S. K. Suram, L. Zhou, A. Shinde, P. F. Newhouse, W. Chen, G. Li, K. A. Persson, J. M. Gregoire, and J. B. Neaton, "Discovery of solar fuels photoanode materials by integrating high-throughput theory and experiment", submitted.
- L. Zhou, Q. Yan, A. Shinde, D. Guevarra, P. F. Newhouse, N. Becerra‐Stasiewicz, S. M. Chatman, J. A Haber, J. B. Neaton, and J. M. Gregoire, "High Throughput Discovery of Solar Fuels Photoanodes in the CuO–V2O5 System", Adv. Energy Mater. 5, 1500968 (2015).
- Q. Yan, G. Li, P. F. Newhouse, J. Yu, K. Persson, J. M. Gregoire, and J. B. Neaton, "Mn2V2O7: An Earth Abundant Light Absorber for Solar Water Splitting", Adv. Energy Mater. 5, 1401840 (2015).
- K. Liu, Q. Yan, M. Chen, W. Fan, Y. Sun, J. Suh, D. Fu, S. Lee, J. Zhou, S. Tongay, J. Ji, J. B. Neaton, and J. Wu, "Elastic Properties of Chemical-Vapor-Deposited Monolayer MoS2, WS2, and their Bilayer Heterostructures", Nano Letters, 14 (9), pp 5097–5103 (2014).
- Q. Yan, P. Rinke, A. Janotti, M. Scheffler, and C. G. Van de Walle, "Effects of strain on the band structure of wurtzite group-III nitrides", Phys. Rev. B 90, 125118 (2014).
- M. S. Miao, Q. Yan, C. G. Van de Walle, W. K. Lou, L. L. Li, and K. Chang, "Polarization-driven topological insulator transition in a GaN/InN/GaN quantum well", Phys. Rev. Lett. 109, 186803 (2012).
- 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 (6), pp 1469–1473 (2007).