First-principles study of electronic properties of Zn and La doped and co-doped anatase TiO2
Source abstract
Abstract
Ab initio computational modeling, based on Density Functional Theory, was employed to predict the influence of metal ions Zn2+ and La3+ on structural, electronic, and photocatalytic properties of anatase TiO2. Specifically, chemical modification of TiO2 was conducted by doping and co-doping the TiO2 using these ions. Properties of the chemically modified TiO2 were computationally predicted in terms of lattice parameters, electronic band structure, density of states, charge density, and absorption spectrum. It was found that co-doping TiO2 using Zn2+ and La3+ significantly reduced the bandgap and improved relative stability, and enhanced photocatalytic activity in the visible-light region was observed in comparison with pure TiO2. This research also interprets the underlying mechanism regarding why the doping and co-doping may have such influences on the properties of the chemically modified TiO2.
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Research context
OpenAlex topics: Advanced Photocatalysis Techniques · TiO2 Photocatalysis and Solar Cells · Catalytic Processes in Materials Science
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Mechanical Engineering, School of Engineering, College of Science and Engineering, University of Galway 1 , University Road, H91 TK33 Galway, Ireland
School of Biological and Chemical Sciences, University of Galway 2 , University Road, H91 CF50 Galway, Ireland
Ryan Institute for Environmental, Marine and Energy Research, University of Galway 3 , H91 CF50 Galway, Ireland
I-Form, the SFI Research Centre for Advanced Manufacturing 4 , Dublin, Ireland
Funding
Science Foundation Ireland · ICHEC · College of Science and Engineering Scholarship University of Galway
References (50)
Show source-provided references
1. N-doped TiO2: Theory and experiment10.1016/j.chemphys.2007.07.020 ↗
2. Electronic gap reduction in co-doped (Cu-N) anatase TiO2 semiconductor: A DFT study
3. Metal oxide mesocrystals with tailored structures and properties for energy conversion and storage applications10.1038/am.2014.21 ↗
4. Electronic structure of pure and N-doped TiO2 nanocrystals by electrochemical experiments and first principles calculations10.1021/jp2003968 ↗
5. Semiconductor-mediated photodegradation of pollutants under visible-light irradiation10.1039/b921692h ↗
6. Why is anatase a better photocatalyst than rutile? - model studies on epitaxial TiO2 films10.1038/srep04043 ↗
7. Series of MxWO3/ZnO (M = K, Rb, NH4) nanocomposites: Combination of energy saving and environmental decontamination functions10.1016/j.apcatb.2016.08.030 ↗
8. First principles study of hydrogen doping in anatase TiO210.1051/epjap/2014130582 ↗
9. Reduced and n-type doped TiO2: Nature of Ti3+ species10.1021/jp9061797 ↗
10. Improving the thermal stability and photocatalytic activity of nanosized titanium dioxide via La3+ and N co-doping10.1016/j.apcatb.2010.10.006 ↗
11. First-principles study of the electronic structures and magnetic properties of 3D transition metal-doped anatase TiO210.1088/0953-8984/20/12/125207 ↗
12. UV and visible light optimization of anatase TiO2 antimicrobial properties: Surface deposition of metal and oxide (Cu, Zn, Ag) species10.1016/j.apcatb.2013.04.077 ↗
13. Enhanced photocatalytic performance of carbon-coated TiO2-x with surface-active carbon species10.1021/acs.jpcc.8b02716 ↗
14. The direct synthesis of mesoporous structured MnO2/TiO2 nanocomposite: A novel visible-light active photocatalyst with large pore size10.1088/0957-4484/19/18/185604 ↗
15. Study of the efficiency of UV and visible-light photocatalytic oxidation of methanol on mesoporous RuO2-TiO2 nanocomposites10.1002/cphc.201000936 ↗
16. Fabrication of TiO2/WO3 composite nanofibers by electrospinning and photocatalystic performance of the resultant fabrics10.1021/acs.iecr.5b03578 ↗
17. Theoretical and experimental study on the electronic structure and optical absorption properties of P-doped TiO210.1016/j.apsusc.2009.11.046 ↗
18. The preparation of Zn2+-doped TiO2 nanoparticles by sol-gel and solid phase reaction methods respectively and their photocatalytic activities10.1016/j.chemosphere.2004.11.072 ↗
19. Effects of surface oxygen vacancies on photophysical and photochemical processes of Zn-doped TiO2 nanoparticles and their relationships10.1021/jp063148z ↗
20. High selectivity of visible-light-driven La-doped TiO2 photocatalysts for NO removal10.4209/aaqr.2017.08.0282 ↗
21. The preparation and characterization of La doped TiO2 nanoparticles and their photocatalytic activity10.1016/j.jssc.2004.05.064 ↗
22. An active La/TiO2 photocatalyst prepared by ultrasonication-assisted sol-gel method followed by treatment under supercritical conditions10.1016/j.molcata.2007.07.054 ↗
23. Liu · 2009
24. Zn- and La-modified TiO2 photocatalysts for the isomerization of norbornadiene to quadricyclane10.1016/j.molcata.2008.01.045 ↗
25. QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials10.1088/0953-8984/21/39/395502 ↗
26. Generalized gradient approximation made simple10.1103/physrevlett.77.3865 ↗
27. Tuning the band gap of the InSe monolayer by substitutional doping10.1016/j.apsusc.2021.152190 ↗
28. See https://www.quantum-espresso.org/upf_files/Ti.pbe-spn-rrkjus_psl.1.0.0.UPF for “Pseudopotential Ti.pbe-spn-rrkjus_psl.1.0.0.UPF,” accessed July, 2019.
29. See https://www.quantum-espresso.org/upf_files/O.pbe-n-rrkjus_psl.1.0.0.UPF for “Pseudopotential O.pbe-n-rrkjus_psl.1.0.0.UPF,” accessed July, 2019.
30. See https://www.quantum-espresso.org/upf_files/Zn.pbe-dnl-rrkjus_psl.1.0.0.UPF for “Pseudopotential Zn.pbe-dnl-rrkjus_psl.1.0.0.UPF,” accessed July, 2019.
31. See https://www.quantum-espresso.org/upf_files/La.pbe-spfn-rrkjus_psl.1.0.0.UPF for “Pseudopotential La.pbe-spfn-rrkjus_psl.1.0.0.UPF,” accessed July, 2019.
32. Strongly bound excitons in anatase TiO2 single crystals and nanoparticles10.1038/s41467-017-00016-6 ↗
33. Investigating the energetic ordering of stable and metastable TiO2 polymorphs using DFT+U and hybrid functionals10.1021/acs.jpcc.5b05338 ↗
34. Effects of lanthanide doping on electronic structures and optical properties of anatase TiO2 from density functional theory calculations10.1088/0022-3727/41/8/085417 ↗
35. Structural-electronic relationships in inorganic solids: Powder neutron diffraction studies of the rutile and anatase polymorphs of titanium dioxide at 15 and 295 K10.1021/ja00246a021 ↗
36. First-principles study on transition metal-doped anatase TiO210.1186/1556-276x-9-46 ↗
37. Understanding electronic and optical properties of anatase TiO2 photocatalysts co-doped with nitrogen and transition metals10.1039/c3cp51476e ↗
38. Lanthanum-doped TiO2 nanosheet film with highly reactive {001} facets and its enhanced photocatalytic activity10.1002/ejic.201600006 ↗
39. Structural and optical characterization of Zn doped TiO2 nanoparticles prepared by sol-gel method10.1007/s10971-011-2664-8 ↗
40. Tailoring the electronic band gap and band edge positions in the C2N monolayer by P and as substitution for photocatalytic water splitting10.1021/acs.jpcc.7b07776 ↗
41. Electronic correlation effects in reduced rutile TiO2 within the LDA+U method10.1103/physrevb.82.115109 ↗
42. Comparative study of the effect of the Hubbard coefficient U on the properties of TiO2 and ZnO10.1016/j.mtcomm.2021.102368 ↗
43. Comparative study of structural and electronic properties of TiO2 at GGA and GGA+U level
44. A DFT + U description of oxygen vacancies at the TiO2 rutile (1 1 0) surface10.1016/j.susc.2007.08.025 ↗
45. Mechanisms of visible light photocatalysis in N-doped anatase TiOwith oxygen vacancies from GGA+U calculations10.1155/2013/289328 ↗
46. Study of the nitrogen concentration influence on N-doped TiO2 anatase from first-principles calculations10.1021/jp067491f ↗
47. Critical thermodynamic conditions for the formation of p-type β-Ga2O3 with Cu doping10.3390/ma14185161 ↗
48. Density functional theory studies of doping in titania10.1080/08927021003671582 ↗
49. Ultraviolet photodetector using pn junction formed by transferrable hollow n-TiO2 nano-spheres monolayer10.1364/oe.25.030843 ↗
50. Synergistic effects of Zn and Pd species in TiO2 towards efficient photo-reduction of CO2 into CH410.1039/c7nj03305b ↗