271 citations · 384 across the 5 of their papers we have counts for
4 papers · 1 filter
Novel Self-passivation Rule and Structure of CdTe sigma3 (112) Grain Boundary
Cheng-yan Liu, Yue-yu Zhang, Yu-sheng Hou +3
The theoretical study of grain boundaries (GBs) in polycrystalline semiconductors is currently stalemated by their complicated nature, which is difficult to extract from any direct…
Intrinsic Instability of the Hybrid Halide Perovskite Semiconductor CH3NH3PbI3
Yue-Yu Zhang, Shiyou Chen, Peng Xu +4
The organic-inorganic hybrid perovskite CH3NH3PbI3 has attracted significant interest for its high performance in converting solar light into electrical power with an efficiency ex…
What Is Armchair-Zigzag Grain Boundary Structure in Graphene?
Zheng-Lu Li, Hai-Yuan Cao, Ji-Hui Yang +4
We have developed a new global optimization method for the determination of interface structure based on the differential evolution algorithm. Here, we applied this method to searc…
Prediction of (TiO2)x(Cu2O)y Alloys for Photoelectrochemical Water Splitting
Heng-Rui Liu, Ji-Hui Yang, Yue-Yu Zhang +5
The formation of (TiO2)x(Cu2O)y solid-solutions are investigated using a global optimization evolutionary algorithm. First-principles calculations based on density functional theor…