Review of First-Principles Studies of TiO2: Nanocluster, Bulk, and Material Interface
Abstract
:1. Introduction
2. Nanocluster
3. Bulk
3.1. Formation Energy
Dopant | Doping Site | Properties | Ref. |
---|---|---|---|
N | N@O | Visible light absorption due to either narrowed bandgap at a high doping level (≥~4.2 at.%) or gap states at a low doping level (≤~2.1 at.%) | [9,40,63] |
S | S@O | Redshift of optical absorption edge due to either narrowed bandgap or gap states, depending on doping levels, as in the case of N@O doping. | [43] |
P | P@O | Visible light absorption due to reduced optical band gap. | [43] |
P@Ti | Unchanged band gap. | ||
B | B@O | Redshift due to gap states. | [64] |
B@Int | Blueshift due to Moss–Burstein shift. | ||
C | C@O | Different optical absorption thresholds due to discrete gap states. | [65] |
C@Ti | Visible light absorption due to narrowed band gap; forming O=C double bond. | ||
Si | Si@Ti | Visible light optical absorption due to narrowed bandgap by 0.25 eV. | [44] |
F | F@O | Nearly unchanged band gap. | [45] |
Cl | Cl@O | Bandgap reduces by 0.2 eV; reduced oxidation and reduction ability due to band-edge shift. | [45] |
Br | Br@O | Bandgap reduces about 0.3 eV; CBM shifts downwards by 0.3 eV and VBM keeps unchanged. | [45] |
I | I@Ti | n-type conductivity, visible light photocatalytic activity due to gap states. | [45] |
H | H@Int | n-type conductivity due to interstitial H doping. | [66,67,68,69] |
3.2. Nonmetal Doping
N Doping
3.3. S Doping
3.4. P Doping
3.5. B Doping
3.6. C Doping
3.7. Si Doping
3.8. Halogen Doping
3.9. Hydrogen Impurities in TiO2
3.10. Co-Doping
3.10.1. Anion–Anion Co-Doping
3.10.2. Anion–Cation Co-Doping
3.10.3. Cation–Cation Co-Doping
4. Interface
4.1. TiO2/Perovskite Interface
4.2. TiO2/BiOI Interface
4.3. TiO2/RuO2 Interface
5. Conclusions and Outlook
Funding
Conflicts of Interest
Abbreviations
DFT | Density Functional Theory |
GGA | Generalized Gradient Approximation |
DOS | Density of States |
VB | Valence Band |
VBM | VB Maximum |
CB | Conduction Band |
CBM | CB Minimum |
2,5-DMBQ | Dimethylbenzoquinones |
4-BBA | 4-bromobenzaldehyde |
XPS | X-ray Photoelectron Spectroscopy |
AR-XPS | Angle-resolved XPS |
UV | Ultraviolet |
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Acceptor Atom | |||
---|---|---|---|
Anion | N, P | 1 | [43,173] |
C | 2 | [175] | |
B | 3 | [115] | |
Cation | B, Al, Ga, In, La | 1 | [115,192] |
Be, Mg, Ca, Sr, Ba | 2 | [115] | |
Li, Na, K, Rb, Cs | 3 | [115,193] | |
Donor atom | |||
Anion | F, Cl, Br, I | 1 | [45,161] |
Cation | H, Li | 1 | [66,67,68,171] |
I, Nb, Ta | 1 | [45,174] | |
Mo, W | 2 | [180] |
Interface | Properties | Ref. |
---|---|---|
TiO2/MAPbI3 & TiO2/MAPbIClx | (110) perovskite surface was stabilized against (001) surface after “depositing” TiO2 for both materials interfaces; interfacial Cl atoms increase the interfacial binding energy. | [21] |
TiO2/MAPbI3 | Higher interfacial charge transfer rate than ZnO- and SnO2-based interface. | [22] |
TiO2/MASnI3 & TiO2/MASnI3 | TiO2/SnI2 interface is energetically most favorable among the four considered systems and has the highest electron–hole separation rate. | [24] |
TiO2/MAPbI3 & TiO2/MAPbI3 | TiO2/PbI2 has stronger interfacial interaction but TiO2/PbI2 model is most efficient for electron–hole separation. | [19] |
TiO2/(Ba,Sr)TiO2 | Stability of anatase TiO decreases in the order from (001) to (011) to (111) perovskite substrates. | [23] |
TiO2/BiOX (X = Cl,Br, and I) | BiO/TiO2 interface is more stable than 1I/TiO2 interface; band gap of 1I/TiO2 interface reduced by 0.28 eV while BiO/TiO2 exhibits an n-type conductivity. | [199] |
TiO2/RuO2 | Strong bonding interaction at the interface; oxygen vacancies at the interface changes the band bending direction. | [200] |
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Yang, K.; Dai, Y.; Huang, B. Review of First-Principles Studies of TiO2: Nanocluster, Bulk, and Material Interface. Catalysts 2020, 10, 972. https://doi.org/10.3390/catal10090972
Yang K, Dai Y, Huang B. Review of First-Principles Studies of TiO2: Nanocluster, Bulk, and Material Interface. Catalysts. 2020; 10(9):972. https://doi.org/10.3390/catal10090972
Chicago/Turabian StyleYang, Kesong, Ying Dai, and Baibiao Huang. 2020. "Review of First-Principles Studies of TiO2: Nanocluster, Bulk, and Material Interface" Catalysts 10, no. 9: 972. https://doi.org/10.3390/catal10090972