Tuning electronic structures of the stanene monolayer via defects and transition-metal-embedding: spin–orbit coupling
文献信息
Wenqi Xiong, Congxin Xia, Tianxing Wang, Juan Du, Yuting Peng, Xu Zhao, Yu Jia
The electronic structures and magnetism of defect- and transition metal (TM)-embedded stanene monolayers are investigated by using first-principles methods. Single vacancy (SV) and double vacancy (DV) cannot induce magnetism, while embedding a TM can effectively tune the magnetic moments of the stanene monolayer. Moreover, the results show that all 3d TM-embedded stanene monolayers are stable. The TM-embedded SV is easier to form than DV. For TM-embedded SV systems, the Ti-embedded case presents half-metallic properties. However, for TM-embedded DV systems, the Ti-embedded system is a magnetic semiconductor and spin–orbit coupling (SOC) effects remarkably increase its band gap. Interestingly, the SOC interaction induces electronic phase transition from the semiconductor to the half-metal (metal) for Ni (Zn)-embedded DV systems. These results provide a promising route to design stanene-based spintronics devices.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














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