Depressed transition temperature of WxV1−xO2: mechanistic insights from the X-ray absorption fine structure (XAFS) spectroscopy

文献信息

发布日期 2014-07-01
DOI 10.1039/C4CP01661K
影响因子 3.676
作者

Lele Fan, Weifeng Huang, Shuangming Chen, Shi Chen, Feihu Chen, Chongwen Zou


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摘要

The mechanism for the decreasing critical temperature (TC) of the metal–insulator transition (MIT) in vanadium dioxide (VO2) by tungsten (W) doping is a matter of debate. Here, to clarify the correlation between W doping and TC, the electronic and geometrical structures around W and V atoms in WxV1−xO2 samples are systematically investigated by X-ray absorption fine structure (XAFS) spectroscopy. The evidence of electron doping of W6+ ions in VO2 is obtained from the reduction of V4+ to V3+ ions. This kind of electron doping has been considered to favor the MIT process. Moreover, from the XAFS results, the local rutile structure around W dopants is identified even at low doping, and acts as the structure-guided domain to facilitate the MIT in VO2. Considering the electronic band structures of WxV1−xO2 samples, the internal stresses induced by W6+ doping yield the detwisting of the nearby monoclinic VO2 lattice. This lattice detwisting will drive the downward shift of the π* electron band and a smaller separation between antibonding and bonding d∥ orbitals in the band structure of VO2, which induces the decreased band gaps of WxV1−xO2 samples. As a consequence, the potential energy barrier for phase transition is lowered and the reduced TC is observed.

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来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

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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