Enhanced catalysis for degradation of antibiotic by hydroxyl-functionalized S-doped BiOCl with high capacity of local spatial charge separation

Yang, Bian; He, Le; Guo, Yu; Zhao, Teng; Shi, Zhenzhen; Liu, Chenxi; Yang, Man; Yang, Qing; Sun, Shaodong; Cui, Jie

doi:10.1016/j.colsurfa.2023.131448

Cited by 4 publications

(3 citation statements)

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“…This phenomenon results in heightened light-matter interactions, such as increased light absorption, scattering, and confinement at the material's surface. The band gap directly influences the optical properties such as absorption spectra, emission, and recombination of charge carriers [38,39]. Furthermore, doping can introduce defect states within the band gap, which could impact conductivity or carrier lifetimes [38].…”

Section: Band Structure and Density Of Statesmentioning

confidence: 99%

“…The band gap directly influences the optical properties such as absorption spectra, emission, and recombination of charge carriers [38,39]. Furthermore, doping can introduce defect states within the band gap, which could impact conductivity or carrier lifetimes [38]. The concentration of dopants also has an effect on the electronic band gap.…”

Section: Band Structure and Density Of Statesmentioning

confidence: 99%

“…A significant challenge encountered when doping with metals or non-metals individually is striking a balance between achieving effective visible light absorption and mitigating rapid recombination of charge carriers. To address this issue, heteroatom or co-doping emerges as the preferred choice due to the advantageous synergistic effects it offers [38,39]. An illustration of this is the recent work by Xie et al [39] who introduced In-Sco-doped BiOCl through simultaneous co-precipitation and ripening techniques.…”

Section: Introductionmentioning

confidence: 99%

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Effect of tin doping and tin-bromine co-doping on electronic and optical properties of BiOCl crystal: density functional theory

Wakjira,

Tadele,

Gemta

et al. 2024

Mater. Res. Express

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Bismuth oxychloride (BiOCl) is a layered compound known for its exceptional physical, chemical, and optical characteristics, along with notable photocatalytic performance under visible light irradiation. This investigation employed density functional theory (DFT) to analyze the electronic band structure, projected density of states (PDOS), joint density of states (JDOS), and dielectric functions of both pristine BiOCl and various doped crystalline structures utilizing a projected augmented wave basis set. The crystallographic symmetry of doped and co-doped configurations exhibited congruency with the pristine crystals. Electronic band structures were evaluated for pristine, doped, and co-doped crystalline forms. In the case of the co-doped SnxBi1−xOBrxCl1−x crystal (x = 0.0625, 0.125, and 0.25), energy band gaps of 1.40 eV, 1.42 eV, and 1.5 eV were determined, respectively, signifying a reduction in the energy band gap compared to the single doped and undoped BiOCl crystal. Analysis of the PDOS revealed that the valence band (VB) of the SnxBi1−xOBrxCl1−x crystal was characterized by Cl (p), Br (p), O (p), and Sn (s, p) states, while the conduction band (CB) primarily consisted of Bi (p) states. JDOS calculations indicated a shift in peak energy towards lower values, indicating that dopants promoted electron transitions from Cl, Sn, O, and Br p states to the Bi p state. Moreover, investigation of the dielectric function for both pure and doped BiOCl demonstrated that tin-bromine co-doping induced modifications in the static dielectric constant and dielectric permittivity of the unmodified BiOCl crystal. Ultimately, the incorporation of tin and bromine through co-doping exerted a substantial influence on the electronic and optical properties of the doped crystalline materials. Based on our computational assessments, the SnxBi1−xOBrxCl1−x configuration with x = 0.25 showcased superior visible light absorption efficiency compared to other doped variations and pristine BiOCl.

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Section: Band Structure and Density Of Statesmentioning

confidence: 99%