Electronic Properties of Rutile TiO<sub>2</sub> with Nonmetal Dopants from First Principles

Han, Xiaoping; Shao, Guosheng

doi:10.1021/jp1106586

Cited by 96 publications

(56 citation statements)

References 74 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…The smaller the fluorescence intensity, the lower the extent of recombination of photogenerated electron-hole pairs. Related IB band phenomena are also found in TiO 2 systems, such as C or N monodoped rutile TiO 2 [25] and Bi/N co-doped anatase TiO 2 [28]. Calculation of the optical properties further confirms the results from band structure analysis (cf.…”

Section: Resultssupporting

confidence: 75%

See 1 more Smart Citation

Electronic and optical properties of N-doped Bi2O3 polymorphs for visible light-induced photocatalysis

Wang

Cao

et al. 2015

J Mol Model

View full text Add to dashboard Cite

The effect of N doping on the crystal structure, electronic, and optical properties of α-Bi2O3 and β-Bi2O3 has been studied in detail based with first principle calculations. The crystallographic features of Bi2O3 polymorphs are not substantially changed through N doping, whereas charge transfer from Bi to N results in large variations of charge density distribution. N-doped β-Bi2O3 exhibits improved thermal stability due to stronger Bi-N covalent bonds and lower defect formation energy, and the convenient preparative access agrees well with experimental observations. Calculated band structures and optical properties indicate that N doping does not induce major band gap narrowing, but leads to the presence of isolated bands above the VBM induced by N 2p for both α-Bi2O3 and β-Bi2O3 which induce large red-shifts of their visible light absoprtion properties. These isolated bands act as acceptor levels and facilitate electron transition under visible light illumination through introduction of steps between VB and CB, thereby rendering the materials quite promising for photocatalytic applications.

show abstract

Section: Resultssupporting

confidence: 75%

“…Scissor operators were also used in calculating the optical spectra to fit the experimental value. For the Ndoped crystals, studies have shown that GGA can generate reliable electronic structures of doping levels in comparison with DFT+U or DFT hybrid methods [24][25][26] so that this method was selected for the following study.…”

Section: Methodsmentioning

confidence: 99%

Electronic and optical properties of N-doped Bi2O3 polymorphs for visible light-induced photocatalysis

Wang

Cao

et al. 2015

J Mol Model

View full text Add to dashboard Cite

show abstract

“…Dopants comprise nonmetals like S, N, C, etc. [12][13][14][15] and transition metals (TM) like Cu, Fe, Co, Ni, etc. [16][17][18].…”

Section: Introductionmentioning

confidence: 99%

Structural, optical, and magnetic study of Ni-doped TiO2 nanoparticles synthesized by sol–gel method

et al. 2018

View full text Add to dashboard Cite

In this research, the effects of transition metal (Ni) doping to metal-oxide nanoparticles (TiO 2 ) were studied. Various weight ratios (5, 10, 15, and 20%) of Ni-to-TiO 2 nanoparticles were synthesized using the sol-gel technique. These doped nanoparticles were prepared using titanium butoxide and nickel nitrate as precursors and methanol as a solvent. The effects of Ni doping to TiO 2 were examined using a variety of characterization techniques, X-ray diffraction (XRD), Fourier-transform-infrared (FTIR) spectroscopy, ultraviolet-visible (UV-Vis) spectroscopy, field-emission scanning electron microscopy (FESEM), and vibrating sample magnetometer (VSM). The XRD reveals that the Ni-doped TiO 2 crystallizes in a tetragonal structure with anatase phase. The particle size and lattice strain were calculated by Williamson-Hall equation. The presence of strong chemical bonding and functional groups at the interface of TiO 2 nanoparticles was confirmed by FTIR. The optical properties of undoped and doped samples were recorded by UV-Vis spectroscopy. The saturation magnetization (M s ) was found higher for undoped as compared to doped samples. The surface morphology and the element structure of the Ni-doped TiO 2 nanoparticles were examined by FESEM.

show abstract

“…It is essential to be able to control the charge carrier concentrations in copper oxides, so that a suitable potential profile around the pn junction(s) can be realized to confine the depletion region in the CuO layer for optimized production of electron-hole pairs [28][29][30]. Fundamentally, these properties of oxide semiconductors depend strongly on the materials chemistry associated with native defect concentration, which in turn depends strongly on the fabrication conditions and particularly the achievable oxygen contents [32][33][34][35][36].…”

Section: Introductionmentioning

confidence: 99%

Role of materials chemistry on the electrical/electronic properties of CuO thin films

et al. 2015

Self Cite

View full text Add to dashboard Cite

Electronic Properties of Rutile TiO₂ with Nonmetal Dopants from First Principles

Cited by 96 publications

References 74 publications

Electronic and optical properties of N-doped Bi2O3 polymorphs for visible light-induced photocatalysis

Electronic and optical properties of N-doped Bi2O3 polymorphs for visible light-induced photocatalysis

Structural, optical, and magnetic study of Ni-doped TiO2 nanoparticles synthesized by sol–gel method

Role of materials chemistry on the electrical/electronic properties of CuO thin films

Contact Info

Product

Resources

About

Electronic Properties of Rutile TiO2 with Nonmetal Dopants from First Principles

Cited by 96 publications

References 74 publications

Electronic and optical properties of N-doped Bi2O3 polymorphs for visible light-induced photocatalysis

Electronic and optical properties of N-doped Bi2O3 polymorphs for visible light-induced photocatalysis

Structural, optical, and magnetic study of Ni-doped TiO2 nanoparticles synthesized by sol–gel method

Role of materials chemistry on the electrical/electronic properties of CuO thin films

Contact Info

Product

Resources

About

Electronic Properties of Rutile TiO₂ with Nonmetal Dopants from First Principles