First principles study of carrier activity, lifetime and absorption spectrum to investigate effects of strain on the photocatalytic performance of doped ZnO

Hou, Qingyu; Qi, Mude; Yin, Xiang; Wang, Zhichao; Sha, Shulin

doi:10.1016/j.cap.2021.09.012

Cited by 16 publications

(8 citation statements)

References 58 publications

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“…The supercell of primitive BiOBr (2 × 2 × 1) was first established and is displayed in Figure S2a. The generalized gradient approximation (GGA)–Perdew–Burke–Ernzerhof (PBE) parametrization simplified exchange-correlation functions, and norm-conserving pseudopotentials (NCP) were used for the geometry optimization and related calculations . The supercell was geometrically optimized by the Broyden–Fletcher–Goldfarb–Shanno (BFGS) algorithm with convergence tolerances for the energy of 1 × 10 –5 eV atom –1 , the maximum force of 0.03 eV Å –1 , the maximum stress of 0.05 GPa, and the maximum displacement of 0.001 Å.…”

Section: Methodsmentioning

confidence: 99%

Photocatalysis Meets Piezoelectricity in a Type-I Oxygen Vacancy-Rich BaTiO₃/BiOBr Heterojunction: Mechanism Insights from Characterizations to DFT Calculations

Xu,

Shan

et al. 2024

Inorg. Chem.

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It is a challenging task to design a piezoelectric photocatalyst with excellent performance under mechanical agitation instead of ultrasonic irradiation. Integrating vacancy defects into a heterojunction seems to be an effective strategy for synergistically increasing its piezo-photocatalytic performance. For this goal, a two-step hydrothermal method was adopted to architect a type-I oxygen-vacancy-rich BaTiO3/BiOBr heterojunction to surge the degradation of Rhodamine B (RhB) under the combined action of simulated sunlight irradiation and mechanical agitation. Various instrumental techniques demonstrated the formation of a BaTiO3/BiOBr heterojunction with high crystallinity. The existence of surface oxygen vacancies was confirmed by XPS and EPR tests. PFM results manifested that this heterojunction had excellent piezoelectric properties, with a piezoelectric response value of 30.31 pm V–1. Comparative experiments indicated that RhB degradation efficiency under piezo-photocatalysis over this heterojunction largely exceeded the total sum of those under piezocatalysis and photocatalysis. h+, ·O2 –, and 1O2 were the dominant reactive species for RhB degradation. The improved separation efficiency of photogenerated charges was verified by electrochemical measurements. DFT calculations indicated that the polarization of BaTiO3 could affect the electronic band structure of BiOBr. This work will provide comprehensive insights into piezo-photocatalytic mechanism at a microcosmic level and help to develop new-styled piezoelectric photocatalysts.

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Section: Methodsmentioning

confidence: 99%

Photocatalysis Meets Piezoelectricity in a Type-I Oxygen Vacancy-Rich BaTiO₃/BiOBr Heterojunction: Mechanism Insights from Characterizations to DFT Calculations

Xu,

Shan

et al. 2024

Inorg. Chem.

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“…At present, researchers commonly use two types of first principles calculation software: one is to use VASP to calculate the effects of electronic structure, physical and chemical properties of compounds [24][25][26][27]; the another is MS software. The calculation is based on the GGA plane wave ultrasoft pseudopotential+U method [28][29][30] under spin-polarized density functional theory and is conducted using the CASTEP (8.0) module in MS software. Among them, U is the Coulomb potential (Hubbard), and Ud, Zn and Up, O of all systems are taken as 5.5 eV [31] and 8.00 eV [31], respectively.…”

Section: Calculation Methodsmentioning

confidence: 99%

Effect of Co doping of (Ga, In) and 2N preferred orientation on the magnetic and optical properties of ZnO

Hou,

Qi,

2023

Phys. Scr.

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Current research on the Zn1-xMxO1-yNy (M=Ga, In) system mainly focuses on p-type property, where Ga-N or In-N has different preferred orientations for bonding. Studies on the magnetic, bandgap, and optical properties of ZnO co doped with N are also lacking. The generalized gradient approximation (GGA+U) plane wave ultrasoft pseudopotential method based on density functional theory is used to systematically investigate the effects of the magnetic, band gap, and optical properties of the system for addressing the aforementioned problems. Results show that the formation energy of the Zn1-xMxO1-yNy (M=Ga, In) system is negative, all doping is easy, and all doped systems are stable and magnetic. The magnetism comes from the double exchange effect of electron spin polarization. Research has found that the band gap in Ga-N or In-N bonding along the c-axis direction is narrower than that along the a-axis direction. In the low-energy region, the red shift of the absorption spectrum is more significant, and the absorption or reflection coefficient and the carrier polarization and activity are stronger. Especially, In-N forms bonds along the c-axis direction and is co doped with another N in ZnO, which results in the narrowest band gap and the most significant red shift in the absorption spectrum. The absorption of sunlight can also be achieved in the ultraviolet visible near-infrared region. The absorption or reflection coefficient and the carrier polarization and activity are relatively strongest. This work has certain reference value for the design and preparation of new solar cell light absorbing materials based on ZnO.

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“…The internal electric field increases the transfer of carriers, which promotes carrier activity. Based on the Debye equation [52,53], which is shown in equation (13), μ of the system can be obtained, where n refers to total electron number, e refers to electron charge (e = 1.6 × 10 −19 C), and R refers to center distance of the positive and negative charges. The calculation outcomes are displayed in table 3.…”

Section: Electric Dipole Moments and Catalytic Activitymentioning

confidence: 99%

Effects of intrinsic point defects (Ti_i-Vo) on the photocatalytic performance of bilayer rutile/anatase TiO₂

Wang,

Hou

2024

Phys. Scr.

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Despite the progress on the photocatalytic performance of TiO2 as a typical photocatalytic material, previous research has overlooked the systematic study of the coexistence of Tii and Vo on the photocatalytic property of rutile or anatase TiO2 with bilayers. Studies on the comparative photocatalytic property of these materials have been rarely reported. Thus, the influences of point defects (Tii-Vo) on the photocatalytic performance of bilayer rutile or anatase TiO2 were investigated by GGA + U calculations under density general function theory framework. Results showed that the bilayer rutile Ti24TiiO47 (1 1 0) system exhibited the highest relative stability, strong carrier activity, reduced carrier recombination, and the longest lifetime. Furthermore, the absorption spectrum is clearly red shifted. This system is beneficial for the dissociation of water to produce H2 and O2. This research provides certain theoretical reference value on the design and fabrication of novel bilayer rutile TiO2(1 1 0) surface photocatalysts.

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First principles study of carrier activity, lifetime and absorption spectrum to investigate effects of strain on the photocatalytic performance of doped ZnO

Cited by 16 publications

References 58 publications

Photocatalysis Meets Piezoelectricity in a Type-I Oxygen Vacancy-Rich BaTiO₃/BiOBr Heterojunction: Mechanism Insights from Characterizations to DFT Calculations

Photocatalysis Meets Piezoelectricity in a Type-I Oxygen Vacancy-Rich BaTiO₃/BiOBr Heterojunction: Mechanism Insights from Characterizations to DFT Calculations

Effect of Co doping of (Ga, In) and 2N preferred orientation on the magnetic and optical properties of ZnO

Effects of intrinsic point defects (Ti_i-Vo) on the photocatalytic performance of bilayer rutile/anatase TiO₂

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First principles study of carrier activity, lifetime and absorption spectrum to investigate effects of strain on the photocatalytic performance of doped ZnO

Cited by 16 publications

References 58 publications

Photocatalysis Meets Piezoelectricity in a Type-I Oxygen Vacancy-Rich BaTiO3/BiOBr Heterojunction: Mechanism Insights from Characterizations to DFT Calculations

Photocatalysis Meets Piezoelectricity in a Type-I Oxygen Vacancy-Rich BaTiO3/BiOBr Heterojunction: Mechanism Insights from Characterizations to DFT Calculations

Effect of Co doping of (Ga, In) and 2N preferred orientation on the magnetic and optical properties of ZnO

Effects of intrinsic point defects (Tii-Vo) on the photocatalytic performance of bilayer rutile/anatase TiO2

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Photocatalysis Meets Piezoelectricity in a Type-I Oxygen Vacancy-Rich BaTiO₃/BiOBr Heterojunction: Mechanism Insights from Characterizations to DFT Calculations

Photocatalysis Meets Piezoelectricity in a Type-I Oxygen Vacancy-Rich BaTiO₃/BiOBr Heterojunction: Mechanism Insights from Characterizations to DFT Calculations

Effects of intrinsic point defects (Ti_i-Vo) on the photocatalytic performance of bilayer rutile/anatase TiO₂