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author:

Khan, Matiullah (Khan, Matiullah.) [1] | Yi, Zeng (Yi, Zeng.) [2] | Gul, Sahar Ramin (Gul, Sahar Ramin.) [3] | Fawad, U. (Fawad, U..) [4] | Muhammad, Wazir (Muhammad, Wazir.) [5]

Indexed by:

EI Scopus SCIE

Abstract:

Ga and/or N doped TiO2 nanoparticles synthesized by one pot hydrothermal method possess pure anatase phase with spherical morphology. Calculations based on density functional theory (DFT) explained the band gap narrowing, origin of optical absorption and the possible changes in the photocatalytic activity of synthesized nanophotocatalysts. Analysis of band structure and density of states revealed that N and Ga, N codoping introduced some partially occupied states above the valance band maximum which might influence the electron hole pair recombination. Calculations as well as experiments confirmed the shifting of absorption edge towards visible regime due to doping. Spectroscopic investigations confirmed the existence of dopant atoms in the doped samples. Ga doped TiO2 samples provided the best photocatalytic activity compared to the synthesized samples attributed to the suitable band structure, enhanced optical absorption and effective separation between photoexcited carriers.

Keyword:

Band structure DFT Doping Ga, N codoped TiO2

Community:

  • [ 1 ] [Khan, Matiullah]Chinese Acad Sci, State Key Lab High Performance Ceram & Superfine, Shanghai 200050, Peoples R China
  • [ 2 ] [Yi, Zeng]Chinese Acad Sci, State Key Lab High Performance Ceram & Superfine, Shanghai 200050, Peoples R China
  • [ 3 ] [Gul, Sahar Ramin]Chinese Acad Sci, State Key Lab High Performance Ceram & Superfine, Shanghai 200050, Peoples R China
  • [ 4 ] [Khan, Matiullah]Kohat Univ Sci & Technol, Dept Phys, Kohat 26000, Pakistan
  • [ 5 ] [Fawad, U.]Kohat Univ Sci & Technol, Dept Phys, Kohat 26000, Pakistan
  • [ 6 ] [Yi, Zeng]CAS Ctr Excellence Superconducting Elect CENSE, Shanghai 200050, Peoples R China
  • [ 7 ] [Gul, Sahar Ramin]Fuzhou Univ, Multiscale Computat Mat Facil, Coll Mat Sci & Engn, Fuzhou 350100, Fujian, Peoples R China
  • [ 8 ] [Muhammad, Wazir]Pakistan Inst Nucl Sci & Technol PINSTECH, HPD, Islamabad 45650, Pakistan
  • [ 9 ] [Muhammad, Wazir]Yale Univ, Yale School Med, Dept Therapeut Radiol, New Haven, CT 06520 USA

Reprint 's Address:

  • [Yi, Zeng]Chinese Acad Sci, State Key Lab High Performance Ceram & Superfine, Shanghai 200050, Peoples R China

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Source :

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

ISSN: 0022-3697

Year: 2017

Volume: 110

Page: 241-247

2 . 2 0 7

JCR@2017

4 . 3 0 0

JCR@2023

ESI Discipline: PHYSICS;

ESI HC Threshold:170

JCR Journal Grade:2

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count: 9

SCOPUS Cited Count: 10

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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