First-principles study on the electronic structures and absorption spectra of Sm-N codoped anatase TiO2

Li, Cong; Hou, Qingyu; Zhen-Duo, Zhang; Zhao, Chunwang; Zhang, Bing

doi:10.7498/aps.61.167103

Acta Phys. Sin.

2012

DOI: 10.7498/aps.61.167103

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First-principles study on the electronic structures and absorption spectra of Sm-N codoped anatase TiO2

Cong Li¹,

Qingyu Hou²,

Zhang Zhen-Duo³

et al.

Abstract: Based on first principles within density-functional theory, we establish three models of N doped anatase TiO2, Sm doped anatase TiO2 and Sm-N codoped anatase TiO2 by using the plane-wave ultrasoft pseudopotential method. We calculate their densities of states, band structures and absorption spectra. Their results show that although the N doped anatase TiO2 takes the best redshift, the Sm-N codoped anatase TiO2 makes better lifespan of electron and the Sm-N codoped anatase TiO2 is more stable.

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Cited by 4 publications

References 27 publications

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First-principle study on optical properties of N—La-codoped anatase TiO

Wang¹,

Liang²,

Zhang³

et al. 2013

Chinese Phys. B

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The electronic structures, deformation charge density, dipole moment, and optical properties of N—La-codoped anatase titanium dioxide (TiO2) are studied using the plane-wave ultrasoft pseudopotential method based on the density functional theory (DFT). The optical properties of two-ion-doped TiO2 are analyzed via electronic structures, deformation charge density, and dipole moment. For the model of N—La-doped TiO2, a smaller atom fraction of N and La atoms induces better optical properties. The absorption edges of two doped TiO2 models redshift to the visible-light region.

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First-principle study on optical properties of N—La-codoped anatase TiO

Wang¹,

Liang²,

Zhang³

et al. 2013

Chinese Phys. B

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Modulation of the band structure of layered BN film with stain

Jian-feng¹,

Cao²

2013

Acta Phys. Sin.

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With the density of function with pesudopotentional and plane-wave method, we study the strain effect on band structure of multi-layered BN film. It is found that the band gap of BN film decreases linearly with the increase of tensile strain, and the slope of the band gap-strain curve is independent of the BN stacking and the number of the BN layers, indicating that the band structure of BN film is determined by the interlayer interaction rather than the intralayer interaction.

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Effect of concentration of heavy oxygen vacancy in rutile and anatase (TiO2) on electric conductivity performance studied by simulation and calculation

Hou¹,

Wu²,

Zhao³

2013

Acta Phys. Sin.

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The pure and heavy oxygen vacancy for both rutile and anatase supercell models of TiO1.9375 were structured by using first-principles plane-wave ultrasoft pseudopotential method based on the density functional theory, the geometry optimizations, band structures, and density of states of these models were calculated. Results show that the volumes become greater for both heavy oxygen vacancy rutile and anatase, meanwhile, all of the stability, mobility, and conductivity of anatase supercell model of TiO1.9375 ore greater than the rutile supercell model, which are in agreement with the experimental results.

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First-principles study on the electronic structures and absorption spectra of Sm-N codoped anatase TiO2

Cited by 4 publications

References 27 publications

First-principle study on optical properties of N—La-codoped anatase TiO

First-principle study on optical properties of N—La-codoped anatase TiO

Modulation of the band structure of layered BN film with stain

Effect of concentration of heavy oxygen vacancy in rutile and anatase (TiO2) on electric conductivity performance studied by simulation and calculation

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