Jun Dai

Research Interests

I am interested in applying the first-principles methods to study the electronic structure and optical response of low-dimensional materials and design novel functional materials.  Specific areas of interest include novel materials for photovoltaics, such as new perovskite materials, interface engineered organic inorganic hybrid perovskites; the exploration of properties and applications of novel 2D materials, such as phosphorene and TiS₃. My current projects include:

• Understanding the passivation mechanism of different perovskite solar cells at interface.
• Exploring new efficient passivation molecules for perovskite solar cells at interface.
• Predict novel perovskite as well as non-perovskite materials for photovoltaics and photoluminescence.

Selected Publications

1.  Jun Dai, Xiao Cheng Zeng, “Bilayer phosphorene: effect of stacking order on bandgap and its potential applications in thin-film solar cells” J. Phys. Chem. Lett. 5, 1289 (2014).  DOI: 10.1021/jz500409m
2.  Jun Dai, Xiao Cheng Zeng, “Titanium Trisulfide Monolayer: Theoretical Prediction of a New Direct-Gap Semiconductor with High and Anisotropic Carrier Mobility” Angew. Chem. Int. Ed. 54, 7572 (2015). DOI:10.1002/anie.201502107
3.  Xiaojun Wu*, Jun Dai*, Yu Zhao, Zhiwen Zhuo, Jinlong Yang, Xiao Cheng Zeng, “Two- dimensional boron monolayer sheets” ACS Nano 6, 7443 (2012) * – equal contribution.  DOI: 10.1021/nn302696v
4.  Xun Xiao*, Jun Dai*, Yanjun Fang, Jingjing Zhao, Xiaopeng Zheng, Peter Neil Rudd, Xiao Cheng Zeng, and Jinsong Huang, “Suppressed Ion Migration along the In-Plane Direction in Layered Perovskites” ACS Energy Lett. 3, 684 (2018) * – equal contribution.   DOI: 10.1021/acsenergylett.8b00047