Effects of the concentration of oxygen vacancy of anatase on electric conducting performance studied by frist principles calculations

Hou, Qingyu; Zhang, Yue; Chen, Yue; Shang, Jia‐Xiang; Jing-Hua, Gu

doi:10.7498/aps.57.438

Acta Phys. Sin.

2008

DOI: 10.7498/aps.57.438

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Effects of the concentration of oxygen vacancy of anatase on electric conducting performance studied by frist principles calculations

Qingyu Hou¹,

Yue Zhang²,

Yue Chen³

et al.

Abstract: Based on the density of stales calculation of the concentration of oxygen vacancy in anatase semi-conductor, the model of anatase with different sizes and proper concentrations of oxygen vacancy were studied under the same condition.It was found that the anatase with relatively low oxygen vacancy shows better electric conducting performance by comparison of the relative average number of electrons in the conduction band , mobility and conductivity. So we arive at the conclusion that the lower the concentration… Show more

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Cited by 7 publications

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Dramatically Improved Thermoelectric Properties by Defect Engineering in Cement-Based Composites

Wei

Wang

et al. 2021

ACS Appl. Mater. Interfaces

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In recent years, the problem of overheating in summer has been of great concern. Pavements are continuously exposed to solar radiation, and because of high temperatures, pavement temperatures reach 60 to 70 °C. This potential low-grade heat has been unused. Cement-based composites with thermoelectric properties can convert this low-grade heat to useful electrical energy. The importance of this green technology for generating renewable energy and sustainable development has been widely accepted and noticed. However, the power factor of current cement-based composites is too low, and harvesting low-grade heat on a large scale and at low cost requires improving the thermoelectric properties of cement-based composites. In this paper, we present a method to increase the electrical conductivity of ZnO and thus improve the thermoelectric properties of cement-based composites by defect engineering, obtaining a high power factor of 224 μWm–1 K–2 at 70 °C, a record value recently reported for thermoelectric cement-based composites. Zinc oxide powder was treated with a reducing atmosphere to increase the content of oxygen defects and thus improve the electrical conductivity. Pretreated ZnO powder of 5.0 and 10.0 wt % expanded graphite were added to the cement matrix. The ZnO/expanded graphite cement-based composites were made and tested for their thermoelectric properties using a dry pressing process, which exhibited excellent thermoelectric properties. The result showed high conductivity (12.78 S·cm–1), a high Seebeck coefficient (−419 μV/°C), a high power factor (224 μWm–1 K–2), and a high figure of merit value (8.7 × 10–3), which facilitate future large-scale applications. Using the cement-based composites to lay a road of 1 km in length and 10 m in width, 35.2 kW·h of electricity can be collected in 8 h. This study will inspire how to improve thermoelectric performance of cement-based composites.

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Dramatically Improved Thermoelectric Properties by Defect Engineering in Cement-Based Composites

Wei

Wang

et al. 2021

ACS Appl. Mater. Interfaces

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Electronic and optical properties of the doped TiO₂system

Zhao

Wang

et al. 2010

J. Semicond.

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By the total energy pseudo-potential approach of plane wave, we study the electronic and optical properties of the anatase TiO 2 systems with Sc-doped, oxygen vacancies included, and Sc and oxygen vacancies co-existing, respectively. The obtained results show that the contribution by the doped Sc lies mainly in the valence band, and the light absorption in the visible region is obvious. A Mott phase transformation takes place in the presence of oxygen vacancies, and the light absorption in the visible region is also obvious. In particular, the absorption in the visible region of the co-doped system is enhanced coherently due to the influences both from doped Sc and oxygen vacancies.

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First principles study of the electronic structure and optical properties of Magnli phase titanium suboxides Ti8O15

Dong-Bo¹,

Mao²

2012

Acta Phys. Sin.

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The electronic structure and the optical properties of Magnli phase titanium suboxide Ti8O15 are studied by using the plane-wave ultrasoft pesudopotential method based on the density functional theory. The band structure reveals that the energy band gap of Ti8O15 is reduced a lot compared with that of anatase TiO2, which is due to the fact that O 2p, Ti 3p and Ti 3d of Ti8O15 shift toward the left compared with those of TiO2, and a new electron energy level formed by the redundant electrons of Ti 3d and Ti 3p of Ti8O15 due to the lack of oxygen atom in lattice. The results from DOS analysis show that electron distribution near the Fermi level of Ti8O15 is different from that of anatase TiO2, contribution of O 2p to Fermi level decreases and that of Ti 3d increases. Compared with anatase TiO2 which only has high ultraviolet light absorption, Ti8O15 has high light absorptivity both in ultraviolet spectrum and visible spectrum, because its narrow forbidden band width results in the red shift toward visible-light region. The light absorptivity calculated results are consistent with those from UV-vis diffuse absorption test results of anatase TiO2 and Magnli phase titanium suboxides.

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Effects of the concentration of oxygen vacancy of anatase on electric conducting performance studied by frist principles calculations

Cited by 7 publications

References 0 publications

Dramatically Improved Thermoelectric Properties by Defect Engineering in Cement-Based Composites

Dramatically Improved Thermoelectric Properties by Defect Engineering in Cement-Based Composites

Electronic and optical properties of the doped TiO₂system

First principles study of the electronic structure and optical properties of Magnli phase titanium suboxides Ti8O15

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Effects of the concentration of oxygen vacancy of anatase on electric conducting performance studied by frist principles calculations

Cited by 7 publications

References 0 publications

Dramatically Improved Thermoelectric Properties by Defect Engineering in Cement-Based Composites

Dramatically Improved Thermoelectric Properties by Defect Engineering in Cement-Based Composites

Electronic and optical properties of the doped TiO2system

First principles study of the electronic structure and optical properties of Magnli phase titanium suboxides Ti8O15

Contact Info

Product

Resources

About

Electronic and optical properties of the doped TiO₂system