Recently, the research group led by Kolan Madhav Reddy, with Doctoral student Xianke Yue from the Center of Hydrogen Science, School of Materials Science and Engineering at Shanghai Jiao Tong University (SJTU), achieved significant progress in the field of optoelectronic dynamics of two-dimensional (2D) materials. The research findings, titled "Photoinduced ultrafast charge transfer and enhanced optoelectronics in MoS2/Ti2CO2 van der Waals heterojunction," were published in npj Computational Materials, a journal under the Nature Portfolio. Paper link: https://doi.org/10.1038/s41524-026-02035-8.

 Figure 1: Schematic diagram of the charge transfer process and non-adiabatic molecular dynamics simulation of the MoS2/Ti2CO2 heterojunction.

The work published this time is a continuation of the team's series of research in the field of heterojunction simulation. In addition, Reddy's team conducted in-depth collaboration with Huajun Qiu's team from Harbin Institute of Technology, Shenzhen, accumulating several important results using state-of-the-art transmission electron microscopy and DFT simulations in the fields of heterojunction interface engineering and carrier transport for electrocatalytic applications.

 Figure 2: TEM and STEM images of the 3D nanoporous carbon obtained by etching away the MnNiFeSx. Density of states of (Al) NiFeS2/MnS@C and (AlCrCo)NiFeS2/MnS@C.

Dr. Kolan Madhav Reddy (currently Tenured Associate Professor) from the School of Materials Science and Engineering at SJTU is the corresponding author of this article, and doctoral student Xianke Yue is the first author. This research was supported by National Natural Science Foundation of China (No. 52150610487).