期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 125, 期 10, 页码 5816-5823出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.0c11049
关键词
-
资金
- National Natural Science Foundation of China [51972029, 51772029]
- Computer Network Information Center
- High-performance Computing Platform of the Beijing Institute of Technology Chongqing Innovation Center
- National Supercomputing Center in Shenzhen (Shenzhen Cloud Computing Center)
Hole doping changes the electronic structure of VO2, leading to the dedimerization of the Mott-Peierls related states and the formation of M-2-VO2. This finding provides important insights for the development of Mott transition field-effect transistors.
The formation mechanism of the metastable M-2-phase VO2, which is believed to be a true Mott insulator, has attracted great attention for understanding the intriguing physics of the metal-insulator transition of VO2 and the promising application in ultrafast electronic switching devices. Herein, we conducted the hole-doping calculation regardless of the type of element and revealed theoretically that the hole carriers disentangle the complex Mott-Peierls relevance states of M-1-phase VO2. The hole induces the zigzag dimerized V-V chains to separate into two different states: one remains paired but straight and the other remains zigzag but unpaired. The dedimerization weakens the intradimer hopping, which makes the superexchange interaction come into effect, consequently resulting in the formation of the spin antiferromagnetic ordering along the zigzag unpaired V-V chains, indicating that the Mott correlation plays a dominant role in the formation of M-2-VO2. This work gives an insight into the mechanism of stabilizing the true Mott insulator M-2-VO2, which would offer an opportunity for the realization of Mott transition field-effect transistors.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据