Accurate structural descriptor enabled screening for nitrogen and oxygen vacancy codoped TiO2 with a large bandgap narrowing

doi:10.1016/j.jmst.2021.12.062

Abstract

Abstract:

Nitrogen (N) doping has been widely adopted to improve the light absorption of TiO₂. However, the newly introduced N-2p states are largely localized thus barely overlap with O-2p states in the valence band of TiO₂, resulting in a shoulder-like absorption edge. To realize an apparent overlap between N-2p and O-2p states, charge compensation between N^3- and O^2- via electron transfer from oxygen vacancies (V_O) to N dopants is one possible strategy. To verify this, in numerous doping configurations of N/V_O-codoped anatase TiO₂, we identified two types of V_O position independent N-dopant spatial orderings by efficient screening enabled with a newly designed structural descriptor. Compared with others, these two types of the N-dopant spatial orderings are highly beneficial for charge compensation to produce an apparent overlap between N-2p and O-2p states, therefore achieving a large bandgap narrowing. Furthermore, the two types of the N-dopant spatial orderings can also be generalized to N/V_O-codoped rutile TiO₂ for bandgap narrowing.

Key words: Structural descriptor, TiO₂, Bandgap narrowing, Doping, Machine learning, Density functional theory

Kangyu Zhang, Lichang Yin, Gang Liu, Hui-Ming Cheng. Accurate structural descriptor enabled screening for nitrogen and oxygen vacancy codoped TiO₂ with a large bandgap narrowing[J]. J. Mater. Sci. Technol., 2022, 122: 84-90.

Figures/Tables 5

Fig. 1. (a) Shortest paths for charge compensation from three neighboring Ti atoms (denoted as Ti1, Ti2, and Ti3) of VO to a N dopant (denoted as N1). There are 5, 1, and 3 different shortest paths from Ti1, Ti2, and Ti3 to N1, respectively. Different shortest paths between two atoms are denoted by line segments with different thicknesses and in different colors. (b) Three shortest paths from the three neighboring Ti atoms to the N1 dopant, respectively. (c) and (d) VO position independent N-dopant spatial orderings in Type-1 and Type-2 doping configurations, respectively. Different doping configurations in the same type (Type-1 or Type-2) only differ by the spatial positions of VO.

Fig. 2. (a) Configuration grouping in the 2D plane spanned by PC1 and PC2. Each data point corresponds to one of the 773 doping configurations. Type-1 and Type-2 doping configurations are highlighted in light green and purple markers, respectively. (b) Ti-O-Ti and (c) O-Ti-O atomic fragment with a bond angle of 154.7° and 92.8°, respectively.

Fig. 3. XGBoost models predicted and DFT calculated (a) total energy per atom, (b) bandgap, and (c) electron effective mass for doping configurations in the training (diamonds) set and the test set (triangles).

Fig. 4. Schematic illustration of the atomic structures of (a) one Type-1 and (b) one Type-2 doping configuration in anatase TiO2. (c) HSE06 band structure and (d) HSE06 density of states (DOS) of the doping configuration in (a). (f) HSE06 band structure and (g) HSE06 DOS of the doping configuration in (b). (e) HSE06 DOS of pristine anatase TiO2. The 3s core levels of the Ti atoms have been aligned to each other for examining the relative positions of the energy levels.

Fig. 5. (a) Energy band diagram of pristine and three doping configurations in rutile TiO2. Schematic illustrations of the atomic structures of (b) one Type-1-0, (c) one Type-1-1, and (d) one Type-2 doping configuration. Type-1-0 and Type-1-1 are two different N-dopant spatial orderings resemble the Type-1 doping configurations in anatase. Type-2 is the N-dopant spatial ordering resembles the Type-2 doping configurations in anatase. HSE06 DOSs of (e) pristine rutile TiO2, (f) the Type-1-0, (g) Type-1-1, and (h) Type-2 doping configuration. The 3s levels of the Ti atoms which are practically unaffected by doping, have been aligned to each other for examining the relative positions of the energy levels.

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Accurate structural descriptor enabled screening for nitrogen and oxygen vacancy codoped TiO₂ with a large bandgap narrowing

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