First principle calculations of the electronic and optical properties of pure and (Mo, N) co-doped anatase TiO2

Khan, Matiullah; Xu, Junna; Chen, Ning; Cao, Wenbin

doi:10.1016/j.jallcom.2011.11.002

Cited by 121 publications

(47 citation statements)

References 47 publications

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“…On the other hand, the line shape of the spectral features looks similar to MnO and MnS [24,27]. On the basis of these observations Kumar et al [29] concluded that the Mn ions are in the 2+ valence state in the TiO 2 matrix.…”

Section: Edgesmentioning

confidence: 80%

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Electronic structure and x-ray magnetic circular dichroism of Mn-doped TiO2

Bekenov

Antonov

2015

Low Temperature Physics

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The electronic structure of (Ti,Mn)O 2 diluted magnetic semiconductors was investigated theoretically from first principles using the fully relativistic Dirac linear muffin-tin orbital band structure method. The electronic structure was obtained with the local spin-density approximation taking into account strong Coulomb correlations in the frame of the LSDA + U approximation. The x-ray absorption spectra and x-ray magnetic circular dichroism spectra at the Mn and Ti L 2,3 and O K edges were investigated theoretically from first principles. The origin of the XMCD spectra in these compounds was examined. The calculated results are compared with available experimental data.

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Section: Edgesmentioning

confidence: 80%

“…The electronic and magnetic properties of TM-doped TiO 2 have been calculated from first principles using a wide range of different methods [16][17][18][19][20][21][22][23][24][25][26][27]. Most interest in previous investigations was concentrated on the nature of the magnetic interactions in the DMSs.…”

Section: Introductionmentioning

confidence: 99%

Electronic structure and x-ray magnetic circular dichroism of Mn-doped TiO2

Bekenov

Antonov

2015

Low Temperature Physics

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“…Khan et al performed density functional theory (DFT) calculations and found that Mo-N codoping could reduce the band-gap to 1.5 eV, enhancing the absorption of visible light [134]. Experiments conducted by Zhang et al confirmed the enhanced absorption of visible light, as well as an improved separation of electron-hole pairs [135].…”

Section: Cheney Et Al Iden-tified the Nature Of Intermediate Bands Amentioning

confidence: 99%

A brief review of co-doping

et al. 2016

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Dopants and defects are important in semiconductor and magnetic devices. Strategies for controlling doping and defects have been the focus of semiconductor physics research during the past decades and remain critical even today. Co-doping is a promising strategy that can be used for effectively tuning the dopant populations, electronic properties, and magnetic properties. It can enhance the solubility of dopants and improve the stability of desired defects. During the past 20 years, significant experimental and theoretical efforts have been devoted to studying the characteristics of co-doping. In this article, we first review the historical development of co-doping. Then, we review a variety of research performed on co-doping, based on the compensating nature of co-dopants. Finally, we review the effects of contamination and surfactants that can explain the general mechanisms of co-doping.

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“…Its high electrical conductivity, optical transparency, and chemical stabilities have been widely used in photovoltaic devices, transparent conducting electrodes, gas sensors, solar cells, and panel displays [4][5][6][7][8][9][10]. Recently, many researches reported that the electronic structures and optical properties of SnO 2 could be tuned by introducing metallic or non-metallic dopants, such as Co, Al, Rh, and F [11][12][13][14].…”

Section: Introductionmentioning

confidence: 99%

Electronic structure and optical properties of Bi,N co-doped SnO2

Feng

Huang

et al. 2015

J Mater Sci

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The geometry, electronic structure, and optical properties of Bi and N co-doped SnO 2 are investigated by first-principles calculations. The calculated results show that the N and Bi atoms can be introduced to intrinsic SnO 2 with reasonable formation energy (8.95-9.61 eV/cell) at different sites. Interestingly, the BiSn 15 O 31 N presents the character of indirect gap semiconductor with n-type conductivity. Increasing the doping concentration of N or Bi, BiSn 15 O 32-x N x (x = 2,3) behaves like a hole-rich semiconductor, while Bi y Sn 16-y O 31 N (y = 2,3) possesses the characteristic of metal. Moreover, the band gap of doped structures becomes smaller than intrinsic SnO 2 due to the emergence of energy bands contributing from doping elements near the Fermi level. The absorption intensity is enhanced in UV region, and the optical absorption edge shows red-shift phenomenon for all the doped systems. Our results on Bi,N co-doped SnO 2 display the improved capacity of absorption and broadened absorption region. These findings can be utilized in light sensor and solar cell.

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First principle calculations of the electronic and optical properties of pure and (Mo, N) co-doped anatase TiO2

Cited by 121 publications

References 47 publications

Electronic structure and x-ray magnetic circular dichroism of Mn-doped TiO2

Electronic structure and x-ray magnetic circular dichroism of Mn-doped TiO2

A brief review of co-doping

Electronic structure and optical properties of Bi,N co-doped SnO2

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