Theoretical prediction of p-type transparent conductivity in Zn-doped TiO2

文献情報

出版日 2013-04-15

DOI 10.1039/C3CP44031A

インパクトファクター 3.676

著者

Xiaoping Han

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要旨

It is very difficult and yet extremely important to fill the wide technological gap in developing transparent conducting oxides (TCOs) that exhibit excellent p-type conducting characteristics. Here, on the basis of extensive first-principles calculations, we discover for the first time potentially promising p-type transparent conductivity in Zn-doped TiO2 under oxygen rich conditions. Efforts have been made to elaborate the effects of possible defects and their interaction with Zn doping on the p-type transparent conductivity. This work offers a fundamental road map for cost-effective development of p-type TCOs based on TiO2, which is a cheap and stable material system of large natural resources.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 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.