Lutetium-Doped ZnO to Improve Photovoltaic Performance: A First-Principles Study

Li, Lin; Hua, Yang; Yang, Ping

doi:10.1021/acsaelm.2c01365

Cited by 21 publications

(4 citation statements)

References 49 publications

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“…The convergence criterion for minimizing the electron energy was set to 10 À5 eV. To ensure accurate results, we used the conjugate gradient algorithm and set the atomic force convergence criterion to 0.01 eV/Å [29][30][31]. Moreover, we employed a K-point grid of 15 Â 15 Â 1 for the Brillouin zone and introduced a vacuum space of 15a along the z-direction to account for possible periodic interactions of the decoupling.…”

Section: Methods Of Calculationmentioning

confidence: 99%

Excited states of TAPT‐PDA COF spectra based on first principles and quantum chemical calculations

Chen,

Ding,

Tang

et al. 2023

Int J of Quantum Chemistry

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Improving two‐dimensional (2D) materials is crucial for achieving integrated, intelligent, and multifunctional development of optoelectronic materials. Thus, it is essential to have a comprehensive understanding of the excitation mechanisms of covalent organic framework (COF) materials in order to prepare and modify 2D materials. This study focuses primarily on the optoelectronic properties of TAPT‐PDA COF. First, the geometric structure of TAPT‐PDA COF, which has a pore size of 32.4 Å and a width of 1.75 Å, was determined using first principles and quantum chemical methods. Second, the hole–electron distribution of each excited state of TAPT‐PDA COF was analyzed for oscillator strengths exceeding 0.01. Additionally, the electron transition mechanism for each excited state following photon absorption was investigated. Finally, the study presents the UV–Vis and electronic circular dichroism spectra of TAPT‐PDA COF based on quantitative calculations. To validate the results, the chirality of TAPT‐PDA COF was experimentally confirmed. The graphs and data obtained from the experiments demonstrate that TAPT‐PDA COF exhibits excellent optoelectronic performance and has significant potential for application in optoelectronic devices.

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Section: Methods Of Calculationmentioning

confidence: 99%

Excited states of TAPT‐PDA COF spectra based on first principles and quantum chemical calculations

Chen,

Ding,

Tang

et al. 2023

Int J of Quantum Chemistry

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“…The valence electron configuration is Zn (3d 10 4s 2 ), O (2s 2 p 4 ), Ag (4d 10 5s 1 ), Al (3s 2 3p 1 ). 22,26,27 The Perdew−Burke−Ernzerhof (PBE) method of generalized gradient approximation (GGA) was chosen for the description of the exchange−correlation function. 28 The geometrically optimized gamma K-point is 4 × 4 × 1, the maximum force per atom does not exceed 0.01 eV/Å, the electron self-consistent convergence criterion is 10 −6 eV, and the cutoff energy is chosen as 520 eV according to the convergence calculation.…”

Section: Modeling and Calculationmentioning

confidence: 99%

“…The DFT calculations are an efficient simulation for investigating the physical properties of materials. , The potential energy selects a projector augmented wave (PAW) to handle the interactions between core electrons. The valence electron configuration is Zn (3d 10 4s 2 ), O (2s 2 p 4 ), Ag (4d 10 5s 1 ), Al (3s 2 3p 1 ). ,, The Perdew–Burke–Ernzerhof (PBE) method of generalized gradient approximation (GGA) was chosen for the description of the exchange–correlation function . The geometrically optimized gamma K -point is 4 × 4 × 1, the maximum force per atom does not exceed 0.01 eV/Å, the electron self-consistent convergence criterion is 10 –6 eV, and the cutoff energy is chosen as 520 eV according to the convergence calculation. , To avoid the influence of periodic coupling forces on the structure, the z -axis is taken to have a vacuum greater than 15 A. – …”

Section: Modeling and Calculationmentioning

confidence: 99%

Inducing Efficient Photoelectric Properties at AZO/Ag/AZO Nanomultilayer Films

Li,

Gao,

Yang

2024

Crystal Growth & Design

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We try to induce the efficient optoelectronic properties of Al-doped ZnO (AZO)-based AZO/Ag/AZO (AAA) nanomultilayer transparent conductive oxide (TCO) films by magnetron sputtering combined with density functional theory (DFT). Based on experimental tests, it was found that after Ag was embedded in AZO, the sheet resistance of AZO was drastically reduced from 1.97 × 10 5 to 6.67 Ω/sq with a loss of less than 2% of the transmittance. Furthermore, the simulation results show that an electrical field with a high work function pointing low would be formed at the interface of Ag and AZO, leading the electrons to be injected into the AZO from Ag, which improves the conductivity of the AAA. The slight decrease in transmittance is subject to the relative enhancement of interfacial reflection. The insights gained from this study may provide experimental validation and a theoretical basis for the development of AAA in the optoelectronics field.

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“…Figure 6a shows the UV−visible reflectance spectra of the ZnO, ZnS, and ZnO-ZnS nanomaterials. The absorption band of ZnO around 379 nm is due to the electron transition from the valence band of oxygen to the conduction band of zinc (O 2p to Zn 3d), 35 while a shift was observed in the absorption spectrum of ZnO-ZnS, which should be due to the characteristic absorption band of ZnS that locates at 220−350 nm. 36 The distinct absorption band in the UV−vis spectrum of the above nanoparticles could be used to calculate the corresponding band gap energy by using the Tauc model.…”

Section: Xrd Analysismentioning

confidence: 99%

ZnO-ZnS Heterostructure as a Potent Photocatalyst in the Preparation of Some Substituted Chromenes and Remarkable Antigastrointestinal Cancer Activity

Liu,

Wang,

Sun

et al. 2023

ACS Omega

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The nanosized hybrid material ZnO-ZnS was synthesized using the well-known sol−gel method, as a simple and environmentally friendly procedure. The material was then characterized using various techniques including FESEM, TEM, UV−vis, DRS, EDS, XRD, and FT-IR. The characterization studies revealed the generation of ZnO-ZnS nanoparticles with a mean size of around 25 nm. Moreover, DRS analysis provided a band gap of 3.05 eV for this nanomaterial. The photocatalytic properties of the ZnO-ZnS heterojunction was investigated in the synthesis of some substituted chromenes under mild reaction conditions. The results showed that the prepared nanophotocatalyst exhibits significantly higher activity compared to its individual components (ZnO and ZnS) and provides 73−87% yield with 0.01 g of ZnO-ZnS after 30 min. In addition, the nanophotocatalyst demonstrated a high reusability in the desired condensation reaction. The enhanced photocatalytic activity of ZnO-ZnS can be attributed to the slower recombination of the electron−hole pairs in this semiconductor material. The reactive species OH • , • O 2 − , and h + are believed to play important roles in the photocatalytic system. Furthermore, cellular toxicity of ZnO-ZnS nanoparticles was evaluated on HCT-116 human gastrointestinal cancer cell line by MTT assay. The results proved a distinct reduction of cell viability, proofing cytotoxicity of nanoparticles on the cancer cells. This study highlights the potential of the nanoparticles against gastrointestinal cancer.

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Lutetium-Doped ZnO to Improve Photovoltaic Performance: A First-Principles Study

Cited by 21 publications

References 49 publications

Excited states of TAPT‐PDA COF spectra based on first principles and quantum chemical calculations

Excited states of TAPT‐PDA COF spectra based on first principles and quantum chemical calculations

Inducing Efficient Photoelectric Properties at AZO/Ag/AZO Nanomultilayer Films

ZnO-ZnS Heterostructure as a Potent Photocatalyst in the Preparation of Some Substituted Chromenes and Remarkable Antigastrointestinal Cancer Activity

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