Effects of Bi and S co-doping on the enhanced photoelectric performance of ZnO: Theoretical and experimental investigations

Li, Zhifang; Yang, Huimin; Zhang, Dingding; Zhou, Wenjing; Gao, Nan; Wang, Jiaxin; Yang, Di

doi:10.1016/j.jallcom.2021.159648

Cited by 13 publications

(5 citation statements)

References 65 publications

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“…The calculated band structures of Zn 36 O 36 , Zn 36 RO 35 (R = S/Se/Te), Zn 36 RO 34 (R = S/Se/Te), Zn 36 RH i O 34 (R = S/Se/T), and Zn 35 RH i O 35 (R = S/Se/Te) systems are shown in figures 2(a)-(f ), where the Fermi level was always defined as the energy zero. Figure 2(a) shows that the forbidden band width of the pure Zn 36 O 36 model was E g = 3.40 eV, consistent with the experimentally measured value [10]. This finding showed the GGA + U method could be reasonably used to adjust the bandgap in the present paper.…”

Section: Band Structure Analysissupporting

confidence: 86%

“…Due to the strong correlation between the Zn-3d electrons and O-2p electrons of ZnO [29], GGA could not accurately describe the interaction between electrons in this system, leading to an underestimation of the bandgap of ZnO. The calculated bandgap value was only 0.74 eV, lower than the experimental value (3.40 eV) [10]. Therefore, the GGA + U method [30] was used to correct the bandgap.…”

Section: Calculation Modelmentioning

confidence: 95%

“…As a group II-VI direct wide bandgap semiconductor material, ZnO is widely used in solar cells, ultraviolet lasers, and photocatalytic materials [1][2][3][4][5][6] due to its high exciton binding energy (60 meV) at room temperature [7], high carrier mobility [8], and stable physical and chemical properties. However, the wide bandgap (3.37 eV) of ZnO results in only 4% of solar energy absorption at room temperature and low photocatalytic efficiency, which is not conducive to its practical application [9,10].…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

First-principle study of the effect of point defects on the activity, carrier lifetime, and photocatalytic performance of ZnO:(S/Se/Te) system

Gu¹,

Hou²,

Zhao³

2022

Modelling Simul. Mater. Sci. Eng.

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The effect of S/Se/Te-doped ZnO system on photocatalytic performance has been extensively studied. However, theoretical computational studies on S/Se/Te-doped ZnO systems containing O or Zn vacancies are lacking. Previous theoretical computational studies have also ignored the problem of unintentional introduction of H-interstitial impurities in the semiconductor fabrication process in a vacuum environment. In this paper, first-principle study is used to investigate S/Se/Te-doping and the vacancy (VO or VZn) and H gap coexistence on the photocatalytic properties of ZnO. The results showed that the Zn35SHiO35 system has the best hole life, strong activity, obvious red shift of absorption spectrum, and strong oxidation reaction. This has good theoretical reference value to be used as a photocatalyst for oxidative reaction to decompose water to produce H2.

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Section: Band Structure Analysissupporting

confidence: 86%

Section: Calculation Modelmentioning

confidence: 95%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

First-principle study of the effect of point defects on the activity, carrier lifetime, and photocatalytic performance of ZnO:(S/Se/Te) system

Gu¹,

Hou²,

Zhao³

2022

Modelling Simul. Mater. Sci. Eng.

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“…As shown in figure 4, the PL intensity of pure MoS 2 was higher than that of Ni-MoS 2 , Se-MoS 2 , and Ni-Se-MoS 2 indicates the faster charge carrier transfer and the low recombination rates of doped and co-doped materials. The decrease in PL intensity of Ni-MoS 2 , Se-MoS 2 , and Ni-Se-MoS 2 , both co-doped and doped, indicates incorporation of new energy states in the electronic band energy [32] as predicted by Farooq et al in their work on the correlation between experimental and COMSOL simulation on Cd-doped MoS 2 nanomaterials [33].…”

Section: Electrochemical Characterizationsmentioning

confidence: 56%

Effect of nickel and selenium co-doping on molybdenum disulfide structure and its electrochemical activity in polysulfide electrolyte

Batu Kasaye,

Shura,

Dibaba

2024

Mater. Res. Express

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The development of a low-cost, and highly effective platinum (Pt)-free counter electrode (CE) that is highly stable towards polysulfide electrolyte presents a substantial challenge. Trigonal Molybdenum disulfide (1T-MoS2) has shown good chemical stability toward polysulfide electrolytes. In this study, 1T-MoS2 was prepared by co-doping with nickel (Ni) and selenium (Se) into MoS2 through hydrothermal method and utilizing its reduction activity toward polysulfide electrolyte. According to electrochemical impedance spectroscopy (EIS) analysis, Ni-Se-MoS2 has a low charge transfer resistance and electron recombination lifetime. In addition, cyclic voltmeter (CV) analysis reveals a high absolute area indicating a high level of electrocatalytic activity for polysulfide reduction at the electrolyte/counter electrode (CE) interface. The XRD analysis shows that the phase shifting of 2H MoS2 to 1 T MoS2 and the intensity of the co-doped sample is lower than that of others. SEM analysis reveals a microsphere-flower-like morphology that increases specific surface area.

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“…Add 2.0 mol% of [Sm (NO 3 ) 3 .6H 2 O]or [La (NO 3 )3.6H 2 O], or [Sr (NO 3 )] as dopants (2:2) to the above mixture with magnetic stirring until dissolved, after adjusting the pH range (10-11) by using NaOH formed white precipitate followed by magnetic stirring at room temperature for 30 min. Finally, the yield was washed by using D.W. and dried at 80 C. 40,41…”

Section: Synthesis Methodsmentioning

confidence: 99%

Photocatalytic activity of co‐doped NPs based on ZnO as a new class of anti‐microbial agents: Synthesis, characterization, kinetics, isotherm, and in silico molecular docking simulation

Basseem,

Emam,

Kamal

et al. 2023

Applied Organom Chemis

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This work effectively synthesized pure ZnO (PZ) and the co‐doped ZnO as Sm‐La CDZ NPs, La‐Sr CDZ NPs, and Sm‐Sr CDZ NPs using a hydrothermal technique. To characterize synthetic nanomaterials used, several techniques, including X‐ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), Raman spectra, ultraviolet and visible (UV/Vis), photoluminescence (PL), scanning electron microscopy (SEM), and graphs by energy dispersive X‐ray spectroscopy (XPS), Zeta potential, point of (pHpzc), and specific surface areas. Furthermore, the XRD, SEM, and TEM confirmed the hexagonal crystalline structure. However, XPS and EDX showed that Sm3+, La3+, and Sr2+ ions integrated into the ZnO lattice. The UV‐estimated band gaps increased in the co‐doped ZnO; BET surface areas declined. The Zeta potential proved the positivity surface charge of nanomaterials. Consequently, they utilized it to investigate the breakdown of reactive red 43 (RR43). The degradation percentages for PZ, Sm‐La CDZ NPs, La‐Sr CDZ NPs, and Sm‐Sr CDZ NPs were 72.88%, 82.63%, 87.08%, and 91.31%, respectively. According to the results, the Sm‐Sr CDZ NPs exhibit high photocatalytic activity. In addition, the pseudo‐first‐order kinetic model and Langmuir model were a better fit. The photocatalytic nanomaterials were also recyclable, which added to their stability. The prepared nanoparticles were evaluated against four bacterial strains and two fungal pathogenic, and the result exhibited a broad spectrum against tested strains. The co‐doped NPs revealed MIC values ranging between1.95 and 62.5 μg/mL and MBC values of (31.3–250 μg/mL) compared with PZ (MIC = 7.81–62.5 μg/mL and MBC = 31.3–250 μg/mL) against bacterial strains. Surprisingly, most of these NPs expressed bacteriocidal and fungicidal potential. In silico molecular docking simulation suggested that the antibacterial activity may be related to the inhibition of DNA gyrase, cell wall synthesis (Upps and Fos A), and biofilm activity (PqsR).

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Effects of Bi and S co-doping on the enhanced photoelectric performance of ZnO: Theoretical and experimental investigations

Cited by 13 publications

References 65 publications

First-principle study of the effect of point defects on the activity, carrier lifetime, and photocatalytic performance of ZnO:(S/Se/Te) system

First-principle study of the effect of point defects on the activity, carrier lifetime, and photocatalytic performance of ZnO:(S/Se/Te) system

Effect of nickel and selenium co-doping on molybdenum disulfide structure and its electrochemical activity in polysulfide electrolyte

Photocatalytic activity of co‐doped NPs based on ZnO as a new class of anti‐microbial agents: Synthesis, characterization, kinetics, isotherm, and in silico molecular docking simulation

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