First principle study on the electronic structure of fluorine-doped SnO2

Xu, Jian; Huang, Shengyu; Wang, Zhanshan

doi:10.1016/j.ssc.2009.01.010

Cited by 68 publications

(47 citation statements)

References 23 publications

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“…In order to get better optical constants, we use the scissor operator to implement a band gap correction (E g ) of 2.4 eV according to the experimental value. The absorption spectra can be derived from  1 () and  2 () [29].…”

Section: Optical Propertiesmentioning

confidence: 99%

First-principles study on electronic structure and optical properties of N-doped P-type β-Ga2O3

Zhang

Yan

Zhang

et al. 2011

Sci. China Phys. Mech. Astron.

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The band structure, density of states, electron density difference and optical properties of intrinsic -Ga 2 O 3 and N-doped -Ga 2 O 3 were calculated using first-principles based on density functional theory. After N doping, the band gap decreases, shallow acceptor impurity levels are introduced over the top of the valence band and the absorption band edge is slightly red-shifted compared to that of the intrinsic one. The anisotropic optical properties are investigated by means of the complex dielectric function, which are explained by the selection rule of the band-to-band transitions. All calculation results indicate that N-doping is a very promising method to get P-type -Ga 2 O 3 . P-type -Ga2 O 3 , N-doped -Ga 2 O 3 , first-principles, electronic structure, optical properties PACS number(s): 78

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Section: Optical Propertiesmentioning

confidence: 99%

First-principles study on electronic structure and optical properties of N-doped P-type β-Ga2O3

Zhang

Yan

Zhang

et al. 2011

Sci. China Phys. Mech. Astron.

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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]. These researches show that doped SnO 2 has more superior properties than the intrinsic SnO 2 .…”

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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“…Recently, many researchers try to enhance the sensing properties through doping non-metal such as F, N, and S. It has been reported that the hydrogen sensors with high sensitivity and selectivity can be achieved using SnO 2 doped with F [5,6] that the charge density distribution displays no significant change while the energy of the valence electrons is reduced after introducing the F impurity [7]. Golovanov et al have investigated the stability of siloxane couplers on pure and fluorine doped SnO 2 (1 1 0) surface using ab initio method and found that the dominant role of F impurities at the surface in providing of additional charge to the siloxane system [8].…”

Section: Introductionmentioning

confidence: 99%